Ca2MnGa2Si4BHO16
Alexandria ALEXAlex-ID: agm006254992 · Space group: P-1 (#2)
Basic Information
Formula
Ca2MnGa2Si4BHO16
Alex-ID
agm006254992
Elements
7
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
612.11
ų
Cell a
7.3479
Å
Cell b
9.1674
Å
Cell c
9.4296
Å
α angle
88.61
°
β angle
103.11
°
γ angle
98.31
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2MnGa2Si4BHO16
Ca
4.00 · 7.4%
Mn
2.00 · 3.7%
Ga
4.00 · 7.4%
Si
8.00 · 14.8%
B
2.00 · 3.7%
H
2.00 · 3.7%
O
32.00 · 59.3%
Energy & Stability
Energy above hull
0.0066
eV/atom
Formation energy
-2.9234
eV/atom
Corrected total energy
-418.2117
eV
Raw total energy
-392.3767
eV
Electronic Structure
Indirect band gap
3.6575
eV
Direct band gap
3.7110
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
ABCD2E2F4G16_0_spg2
Decomposition
CaGa2(SiO4)2 CaB3H3O7 SiO2 CaSiO3 CaMn4(SiO3)5
Computed at
2024-12-10 23:30:43
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: agm006254992).
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 agm006254992
data_agm006254992
_cell_length_a 7.34787
_cell_length_b 9.16735
_cell_length_c 9.42964
_cell_angle_alpha 88.60927
_cell_angle_beta 103.10907
_cell_angle_gamma 98.31233
_cell_volume 612.11001
_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 0.81547 0.91993 0.10093 1.00000
Ca2 Ca 0.18453 0.08007 0.89907 1.00000
Ca3 Ca 0.25561 0.61029 0.34543 1.00000
Ca4 Ca 0.74439 0.38971 0.65457 1.00000
Mn1 Mn 0.23352 0.89088 0.58697 1.00000
Mn2 Mn 0.76648 0.10912 0.41303 1.00000
Ga1 Ga 0.34870 0.42089 0.06256 1.00000
Ga2 Ga 0.05100 0.25306 0.20332 1.00000
Ga3 Ga 0.94900 0.74694 0.79668 1.00000
Ga4 Ga 0.65130 0.57911 0.93744 1.00000
Si1 Si 0.35939 0.77218 0.02001 1.00000
Si2 Si 0.22067 0.52525 0.71919 1.00000
Si3 Si 0.78266 0.76534 0.44890 1.00000
Si4 Si 0.21734 0.23466 0.55110 1.00000
Si5 Si 0.70014 0.01110 0.74679 1.00000
Si6 Si 0.77933 0.47475 0.28081 1.00000
Si7 Si 0.29986 0.98890 0.25321 1.00000
Si8 Si 0.64061 0.22782 0.97999 1.00000
B1 B 0.53793 0.71472 0.63432 1.00000
B2 B 0.46207 0.28528 0.36568 1.00000
H1 H 0.98428 0.37017 0.95730 1.00000
H2 H 0.01572 0.62983 0.04270 1.00000
O1 O 0.87921 0.94001 0.84747 1.00000
O2 O 0.32864 0.35854 0.26003 1.00000
O3 O 0.21524 0.82443 0.87240 1.00000
O4 O 0.78476 0.17557 0.12760 1.00000
O5 O 0.27454 0.62239 0.09973 1.00000
O6 O 0.72546 0.37761 0.90027 1.00000
O7 O 0.56504 0.75950 0.98923 1.00000
O8 O 0.43496 0.24050 0.01077 1.00000
O9 O 0.39354 0.91507 0.13303 1.00000
O10 O 0.60646 0.08493 0.86697 1.00000
O11 O 0.23763 0.86297 0.36395 1.00000
O12 O 0.76237 0.13703 0.63605 1.00000
O13 O 0.12079 0.05999 0.15253 1.00000
O14 O 0.67136 0.64146 0.73997 1.00000
O15 O 0.08963 0.31547 0.00159 1.00000
O16 O 0.91037 0.68453 0.99841 1.00000
O17 O 0.05660 0.18306 0.40299 1.00000
O18 O 0.94340 0.81694 0.59701 1.00000
O19 O 0.23650 0.10115 0.66494 1.00000
O20 O 0.76350 0.89885 0.33506 1.00000
O21 O 0.42290 0.30565 0.51205 1.00000
O22 O 0.57710 0.69435 0.48795 1.00000
O23 O 0.14588 0.37321 0.62154 1.00000
O24 O 0.45990 0.12515 0.33719 1.00000
O25 O 0.02083 0.56015 0.74630 1.00000
O26 O 0.97917 0.43985 0.25370 1.00000
O27 O 0.32891 0.64752 0.61878 1.00000
O28 O 0.67109 0.35248 0.38122 1.00000
O29 O 0.37611 0.49814 0.86766 1.00000
O30 O 0.62389 0.50186 0.13234 1.00000
O31 O 0.54010 0.87485 0.66281 1.00000
O32 O 0.85412 0.62679 0.37846 1.00000
