CaMgB2O5
Alexandria ALEXAlex-ID: agm006232249 · Space group: Pbca (#61)
Basic Information
Formula
CaMgB2O5
Alex-ID
agm006232249
Elements
4
Sites
216
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
2,273.90
ų
Cell a
5.5573
Å
Cell b
11.2135
Å
Cell c
36.4894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaMgB2O5
Ca
24.00 · 11.1%
Mg
24.00 · 11.1%
B
48.00 · 22.2%
O
120.00 · 55.6%
Energy & Stability
Energy above hull
0.0026
eV/atom
Formation energy
-3.1323
eV/atom
Corrected total energy
-1,678.4067
eV
Raw total energy
-1,594.1319
eV
Electronic Structure
Indirect band gap
5.3448
eV
Direct band gap
5.3448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D5_107_spg61
Decomposition
Mg2B2O5 Ca2B2O5
Computed at
2024-11-12 01:20:59
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006232249).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006232249
data_agm006232249
_cell_length_a 5.55730
_cell_length_b 11.21350
_cell_length_c 36.48944
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2273.90481
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.96287 0.12008 0.94727 1.00000
Ca2 Ca 0.46287 0.87992 0.05273 1.00000
Ca3 Ca 0.46287 0.37992 0.94727 1.00000
Ca4 Ca 0.96287 0.62008 0.05273 1.00000
Ca5 Ca 0.28191 0.61881 0.88608 1.00000
Ca6 Ca 0.78191 0.38119 0.11392 1.00000
Ca7 Ca 0.78191 0.88119 0.88608 1.00000
Ca8 Ca 0.28191 0.11881 0.11392 1.00000
Ca9 Ca 0.20551 0.12769 0.77959 1.00000
Ca10 Ca 0.70551 0.87231 0.22041 1.00000
Ca11 Ca 0.70551 0.37231 0.77959 1.00000
Ca12 Ca 0.20551 0.62769 0.22041 1.00000
Ca13 Ca 0.98247 0.87230 0.72057 1.00000
Ca14 Ca 0.48247 0.12770 0.27943 1.00000
Ca15 Ca 0.48247 0.62770 0.72057 1.00000
Ca16 Ca 0.98247 0.37230 0.27943 1.00000
Ca17 Ca 0.90690 0.38117 0.61401 1.00000
Ca18 Ca 0.40690 0.61883 0.38599 1.00000
Ca19 Ca 0.40690 0.11883 0.61401 1.00000
Ca20 Ca 0.90690 0.88117 0.38599 1.00000
Ca21 Ca 0.22593 0.87994 0.55278 1.00000
Ca22 Ca 0.72593 0.12006 0.44722 1.00000
Ca23 Ca 0.72593 0.62006 0.55278 1.00000
Ca24 Ca 0.22593 0.37994 0.44722 1.00000
Mg1 Mg 0.00096 0.86966 0.99576 1.00000
Mg2 Mg 0.50096 0.13034 0.00424 1.00000
Mg3 Mg 0.50096 0.63034 0.99576 1.00000
Mg4 Mg 0.00096 0.36966 0.00424 1.00000
Mg5 Mg 0.23460 0.87253 0.82937 1.00000
Mg6 Mg 0.73460 0.12747 0.17063 1.00000
Mg7 Mg 0.73460 0.62747 0.82937 1.00000
Mg8 Mg 0.23460 0.37253 0.17063 1.00000
Mg9 Mg 0.23112 0.37242 0.83773 1.00000
Mg10 Mg 0.73112 0.62758 0.16227 1.00000
Mg11 Mg 0.73112 0.12758 0.83773 1.00000
Mg12 Mg 0.23112 0.87242 0.16227 1.00000
Mg13 Mg 0.95728 0.62748 0.66242 1.00000
Mg14 Mg 0.45728 0.37252 0.33758 1.00000
Mg15 Mg 0.45728 0.87252 0.66242 1.00000
Mg16 Mg 0.95728 0.12748 0.33758 1.00000
Mg17 Mg 0.95384 0.12741 0.67076 1.00000
Mg18 Mg 0.45384 0.87259 0.32924 1.00000
Mg19 Mg 0.45384 0.37259 0.67076 1.00000
Mg20 Mg 0.95384 0.62741 0.32924 1.00000
Mg21 Mg 0.18781 0.63034 0.49577 1.00000
Mg22 Mg 0.68781 0.36966 0.50423 1.00000
Mg23 Mg 0.68781 0.86966 0.49577 1.00000
Mg24 Mg 0.18781 0.13034 0.50423 1.00000
B1 B 0.18983 0.38225 0.52611 1.00000
B2 B 0.68983 0.61775 0.47389 1.00000
B3 B 0.68983 0.11775 0.52611 1.00000
B4 B 0.18983 0.88225 0.47389 1.00000
B5 B 0.21716 0.62539 0.80840 1.00000
B6 B 0.71716 0.37461 0.19160 1.00000
B7 B 0.71716 0.87461 0.80840 1.00000
B8 B 0.21716 0.12539 0.19160 1.00000
B9 B 0.99903 0.61770 0.97391 1.00000
B10 B 0.49903 0.38230 0.02609 1.00000
B11 B 0.49903 0.88230 0.97391 1.00000
B12 B 0.99903 0.11770 0.02609 1.00000
B13 B 0.47106 0.12545 0.69176 1.00000
B14 B 0.97106 0.87455 0.30824 1.00000
B15 B 0.97106 0.37455 0.69176 1.00000
B16 B 0.47106 0.62545 0.30824 1.00000
B17 B 0.44932 0.61717 0.64175 1.00000
B18 B 0.94932 0.38283 0.35825 1.00000
B19 B 0.94932 0.88283 0.64175 1.00000
B20 B 0.44932 0.11717 0.35825 1.00000
B21 B 0.23920 0.11710 0.85838 1.00000
B22 B 0.73920 0.88290 0.14162 1.00000
B23 B 0.73920 0.38290 0.85838 1.00000
B24 B 0.23920 0.61710 0.14162 1.00000
B25 B 0.18731 0.62320 0.58681 1.00000
B26 B 0.68731 0.37680 0.41319 1.00000
B27 B 0.68731 0.87680 0.58681 1.00000
B28 B 0.18731 0.12320 0.41319 1.00000
B29 B 0.23622 0.87731 0.91980 1.00000
B30 B 0.73622 0.12269 0.08020 1.00000
B31 B 0.73622 0.62269 0.91980 1.00000
B32 B 0.23622 0.37731 0.08020 1.00000
B33 B 0.45263 0.37723 0.58025 1.00000
B34 B 0.95263 0.62277 0.41975 1.00000
B35 B 0.95263 0.12277 0.58025 1.00000
B36 B 0.45263 0.87723 0.41975 1.00000
B37 B 0.44216 0.88056 0.75408 1.00000
B38 B 0.94216 0.11944 0.24592 1.00000
B39 B 0.94216 0.61944 0.75408 1.00000
B40 B 0.44216 0.38056 0.24592 1.00000
B41 B 0.50160 0.12314 0.91328 1.00000
B42 B 0.00160 0.87686 0.08672 1.00000
B43 B 0.00160 0.37686 0.91328 1.00000
B44 B 0.50160 0.62314 0.08672 1.00000
B45 B 0.24587 0.38057 0.74609 1.00000
B46 B 0.74587 0.61943 0.25391 1.00000
B47 B 0.74587 0.11943 0.74609 1.00000
B48 B 0.24587 0.88057 0.25391 1.00000
O1 O 0.46823 0.33137 0.61486 1.00000
O2 O 0.96823 0.66863 0.38514 1.00000
O3 O 0.96823 0.16863 0.61486 1.00000
O4 O 0.46823 0.83137 0.38514 1.00000
O5 O 0.01160 0.37048 0.73033 1.00000
O6 O 0.51160 0.62952 0.26967 1.00000
O7 O 0.51160 0.12952 0.73033 1.00000
O8 O 0.01160 0.87048 0.26967 1.00000
O9 O 0.15157 0.08980 0.56061 1.00000
O10 O 0.65157 0.91020 0.43939 1.00000
O11 O 0.65157 0.41020 0.56061 1.00000
O12 O 0.15157 0.58980 0.43939 1.00000
O13 O 0.18190 0.66640 0.55185 1.00000
O14 O 0.68190 0.33360 0.44815 1.00000
O15 O 0.68190 0.83360 0.55185 1.00000
O16 O 0.18190 0.16640 0.44815 1.00000
O17 O 0.24851 0.91900 0.77365 1.00000
O18 O 0.74851 0.08100 0.22635 1.00000
O19 O 0.74851 0.58100 0.77365 1.00000
O20 O 0.24851 0.41900 0.22635 1.00000
O21 O 0.22056 0.83128 0.88523 1.00000
O22 O 0.72056 0.16872 0.11477 1.00000
O23 O 0.72056 0.66872 0.88523 1.00000
O24 O 0.22056 0.33128 0.11477 1.00000
O25 O 0.43951 0.41904 0.72651 1.00000
O26 O 0.93951 0.58096 0.27349 1.00000
O27 O 0.93951 0.08096 0.72651 1.00000
O28 O 0.43951 0.91904 0.27349 1.00000
O29 O 0.17642 0.62949 0.76984 1.00000
O30 O 0.67642 0.37051 0.23016 1.00000
O31 O 0.67642 0.87051 0.76984 1.00000
O32 O 0.17642 0.12949 0.23016 1.00000
O33 O 0.97163 0.61039 0.93530 1.00000
O34 O 0.47163 0.38961 0.06470 1.00000
O35 O 0.47163 0.88961 0.93530 1.00000
O36 O 0.97163 0.11039 0.06470 1.00000
O37 O 0.21727 0.38933 0.56473 1.00000
O38 O 0.71727 0.61067 0.43527 1.00000
O39 O 0.71727 0.11067 0.56473 1.00000
O40 O 0.21727 0.88933 0.43527 1.00000
O41 O 0.33360 0.30355 0.50740 1.00000
O42 O 0.83360 0.69645 0.49260 1.00000
O43 O 0.83360 0.19645 0.50740 1.00000
O44 O 0.33360 0.80355 0.49260 1.00000
O45 O 0.26933 0.10993 0.89687 1.00000
O46 O 0.76933 0.89007 0.10313 1.00000
O47 O 0.76933 0.39007 0.89687 1.00000
O48 O 0.26933 0.60993 0.10313 1.00000
O49 O 0.48345 0.90584 0.60575 1.00000
O50 O 0.98345 0.09416 0.39425 1.00000
O51 O 0.98345 0.59416 0.60575 1.00000
O52 O 0.48345 0.40584 0.39425 1.00000
O53 O 0.03727 0.91025 0.93945 1.00000
O54 O 0.53727 0.08975 0.06055 1.00000
O55 O 0.53727 0.58975 0.93945 1.00000
O56 O 0.03727 0.41025 0.06055 1.00000
O57 O 0.26619 0.34221 0.78155 1.00000
O58 O 0.76619 0.65779 0.21845 1.00000
O59 O 0.76619 0.15779 0.78155 1.00000
O60 O 0.26619 0.84221 0.21845 1.00000
O61 O 0.20544 0.40582 0.89433 1.00000
O62 O 0.70544 0.59418 0.10567 1.00000
O63 O 0.70544 0.09418 0.89433 1.00000
O64 O 0.20544 0.90582 0.10567 1.00000
O65 O 0.41954 0.61013 0.60325 1.00000
O66 O 0.91954 0.38987 0.39675 1.00000
O67 O 0.91954 0.88987 0.60325 1.00000
O68 O 0.41954 0.11013 0.39675 1.00000
O69 O 0.42190 0.84219 0.71862 1.00000
O70 O 0.92190 0.15781 0.28138 1.00000
O71 O 0.92190 0.65781 0.71862 1.00000
O72 O 0.42190 0.34219 0.28138 1.00000
O73 O 0.10401 0.44922 0.66976 1.00000
O74 O 0.60401 0.55078 0.33024 1.00000
O75 O 0.60401 0.05078 0.66976 1.00000
O76 O 0.10401 0.94922 0.33024 1.00000
O77 O 0.16113 0.54663 0.99214 1.00000
O78 O 0.66113 0.45337 0.00786 1.00000
O79 O 0.66113 0.95337 0.99214 1.00000
O80 O 0.16113 0.04663 0.00786 1.00000
O81 O 0.11427 0.95455 0.65920 1.00000
O82 O 0.61427 0.04545 0.34080 1.00000
O83 O 0.61427 0.54545 0.65920 1.00000
O84 O 0.11427 0.45455 0.34080 1.00000
O85 O 0.38938 0.69820 0.82312 1.00000
O86 O 0.88938 0.30180 0.17688 1.00000
O87 O 0.88938 0.80180 0.82312 1.00000
O88 O 0.38938 0.19820 0.17688 1.00000
O89 O 0.35524 0.80350 0.99257 1.00000
O90 O 0.85524 0.19650 0.00743 1.00000
O91 O 0.85524 0.69650 0.99257 1.00000
O92 O 0.35524 0.30350 0.00743 1.00000
O93 O 0.30958 0.69582 0.66120 1.00000
O94 O 0.80958 0.30418 0.33880 1.00000
O95 O 0.80958 0.80418 0.66120 1.00000
O96 O 0.30958 0.19582 0.33880 1.00000
O97 O 0.50719 0.16646 0.94822 1.00000
O98 O 0.00719 0.83354 0.05178 1.00000
O99 O 0.00719 0.33354 0.94822 1.00000
O100 O 0.50719 0.66646 0.05178 1.00000
O101 O 0.29892 0.19828 0.67702 1.00000
O102 O 0.79892 0.80172 0.32298 1.00000
O103 O 0.79892 0.30172 0.67702 1.00000
O104 O 0.29892 0.69828 0.32298 1.00000
O105 O 0.37876 0.19584 0.83895 1.00000
O106 O 0.87876 0.80416 0.16105 1.00000
O107 O 0.87876 0.30416 0.83895 1.00000
O108 O 0.37876 0.69584 0.16105 1.00000
O109 O 0.07412 0.04543 0.84095 1.00000
O110 O 0.57412 0.95457 0.15905 1.00000
O111 O 0.57412 0.45457 0.84095 1.00000
O112 O 0.07412 0.54543 0.15905 1.00000
O113 O 0.52766 0.04662 0.50792 1.00000
O114 O 0.02766 0.95338 0.49208 1.00000
O115 O 0.02766 0.45338 0.50792 1.00000
O116 O 0.52766 0.54662 0.49208 1.00000
O117 O 0.08425 0.55074 0.83041 1.00000
O118 O 0.58425 0.44926 0.16959 1.00000
O119 O 0.58425 0.94926 0.83041 1.00000
O120 O 0.08425 0.05074 0.16959 1.00000
