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CaMgB6(HO)22

Alexandria ALEX

Alex-ID: agm003280484 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaMgB6(HO)22
Alex-ID
agm003280484
Elements
5
Sites
104
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
868.26
ų
Cell a
7.0671
Å
Cell b
7.0671
Å
Cell c
19.3826
Å
α angle
90.46
°
β angle
90.46
°
γ angle
63.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgB6(HO)22
Ca
2.00 · 1.9%
Mg
2.00 · 1.9%
B
12.00 · 11.5%
H
44.00 · 42.3%
O
44.00 · 42.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.9676
eV/atom
Corrected total energy
-652.6585
eV
Raw total energy
-621.7577
eV

Electronic Structure

Indirect band gap
5.0353
eV
Direct band gap
5.0353
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6D22E22_0_spg15

Decomposition

CaB3H3O7 B(HO)3 MgBHO3 H2O

Computed at

2022-05-08 06:50:04.455589

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: agm003280484).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003280484
data_agm003280484
_cell_length_a     7.06713
_cell_length_b     7.06713
_cell_length_c     19.38260
_cell_angle_alpha  90.45583
_cell_angle_beta   90.45583
_cell_angle_gamma  63.75993
_cell_volume       868.25500
_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 0.78678 0.21322 0.25000 1.00000
  Ca2 Ca 0.21322 0.78678 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  B1 B 0.14640 0.05509 0.14982 1.00000
  B2 B 0.94491 0.85360 0.35018 1.00000
  B3 B 0.85360 0.94491 0.85018 1.00000
  B4 B 0.05509 0.14640 0.64982 1.00000
  B5 B 0.05783 0.74824 0.14203 1.00000
  B6 B 0.25176 0.94217 0.35797 1.00000
  B7 B 0.94217 0.25176 0.85797 1.00000
  B8 B 0.74824 0.05783 0.64203 1.00000
  B9 B 0.42901 0.68861 0.16300 1.00000
  B10 B 0.31139 0.57099 0.33700 1.00000
  B11 B 0.57099 0.31139 0.83700 1.00000
  B12 B 0.68861 0.42901 0.66300 1.00000
  H1 H 0.21388 0.18377 0.06283 1.00000
  H2 H 0.81623 0.78612 0.43717 1.00000
  H3 H 0.78612 0.81623 0.93717 1.00000
  H4 H 0.18377 0.21388 0.56283 1.00000
  H5 H 0.06401 0.37078 0.18755 1.00000
  H6 H 0.62922 0.93599 0.31245 1.00000
  H7 H 0.93599 0.62922 0.81245 1.00000
  H8 H 0.37078 0.06401 0.68755 1.00000
  H9 H 0.73939 0.60634 0.17448 1.00000
  H10 H 0.39366 0.26061 0.32552 1.00000
  H11 H 0.26061 0.39366 0.82552 1.00000
  H12 H 0.60634 0.73939 0.67448 1.00000
  H13 H 0.88964 0.73639 0.22536 1.00000
  H14 H 0.26361 0.11036 0.27464 1.00000
  H15 H 0.11036 0.26361 0.77464 1.00000
  H16 H 0.73639 0.88964 0.72536 1.00000
  H17 H 0.11772 0.61205 0.04422 1.00000
  H18 H 0.38795 0.88228 0.45578 1.00000
  H19 H 0.88228 0.38795 0.95578 1.00000
  H20 H 0.61205 0.11772 0.54422 1.00000
  H21 H 0.65395 0.18257 0.08442 1.00000
  H22 H 0.81743 0.34605 0.41558 1.00000
  H23 H 0.34605 0.81743 0.91558 1.00000
  H24 H 0.18257 0.65395 0.58442 1.00000
  H25 H 0.55861 0.24788 0.00951 1.00000
  H26 H 0.75212 0.44139 0.49049 1.00000
  H27 H 0.44139 0.75212 0.99049 1.00000
  H28 H 0.24788 0.55861 0.50951 1.00000
  H29 H 0.48782 0.07879 0.16542 1.00000
  H30 H 0.92121 0.51218 0.33458 1.00000
  H31 H 0.51218 0.92121 0.83458 1.00000
  H32 H 0.07879 0.48782 0.66542 1.00000
  H33 H 0.41869 0.33165 0.16132 1.00000
  H34 H 0.66835 0.58131 0.33868 1.00000
  H35 H 0.58131 0.66835 0.83868 1.00000
  H36 H 0.33165 0.41869 0.66132 1.00000
  H37 H 0.71634 0.48997 0.04539 1.00000
  H38 H 0.51003 0.28366 0.45461 1.00000
  H39 H 0.28366 0.51003 0.95461 1.00000
  H40 H 0.48997 0.71634 0.54539 1.00000
  H41 H 0.80171 0.66406 0.04439 1.00000
  H42 H 0.33594 0.19829 0.45561 1.00000
  H43 H 0.19829 0.33594 0.95561 1.00000
  H44 H 0.66406 0.80171 0.54439 1.00000
  O1 O 0.00473 0.96218 0.16355 1.00000
  O2 O 0.03782 0.99527 0.33645 1.00000
  O3 O 0.99527 0.03782 0.83645 1.00000
  O4 O 0.96218 0.00473 0.66355 1.00000
  O5 O 0.11096 0.13582 0.07734 1.00000
  O6 O 0.86418 0.88904 0.42266 1.00000
  O7 O 0.88904 0.86418 0.92266 1.00000
  O8 O 0.13582 0.11096 0.57734 1.00000
  O9 O 0.09911 0.22514 0.20216 1.00000
  O10 O 0.77486 0.90089 0.29784 1.00000
  O11 O 0.90089 0.77486 0.79784 1.00000
  O12 O 0.22514 0.09911 0.70216 1.00000
  O13 O 0.37303 0.90084 0.15873 1.00000
  O14 O 0.09916 0.62697 0.34127 1.00000
  O15 O 0.62697 0.09916 0.84127 1.00000
  O16 O 0.90084 0.37303 0.65873 1.00000
  O17 O 0.28738 0.60622 0.15312 1.00000
  O18 O 0.39378 0.71262 0.34688 1.00000
  O19 O 0.71262 0.39378 0.84688 1.00000
  O20 O 0.60622 0.28738 0.65312 1.00000
  O21 O 0.63550 0.54431 0.17709 1.00000
  O22 O 0.45569 0.36450 0.32291 1.00000
  O23 O 0.36450 0.45569 0.82291 1.00000
  O24 O 0.54431 0.63550 0.67709 1.00000
  O25 O 0.93400 0.66233 0.18020 1.00000
  O26 O 0.33767 0.06600 0.31980 1.00000
  O27 O 0.06600 0.33767 0.81980 1.00000
  O28 O 0.66233 0.93400 0.68020 1.00000
  O29 O 0.01324 0.74465 0.06513 1.00000
  O30 O 0.25535 0.98676 0.43487 1.00000
  O31 O 0.98676 0.25535 0.93487 1.00000
  O32 O 0.74465 0.01324 0.56513 1.00000
  O33 O 0.69226 0.20085 0.03595 1.00000
  O34 O 0.79915 0.30774 0.46405 1.00000
  O35 O 0.30774 0.79915 0.96405 1.00000
  O36 O 0.20085 0.69226 0.53595 1.00000
  O37 O 0.54020 0.18805 0.16250 1.00000
  O38 O 0.81195 0.45980 0.33750 1.00000
  O39 O 0.45980 0.81195 0.83750 1.00000
  O40 O 0.18805 0.54020 0.66250 1.00000
  O41 O 0.71421 0.60866 0.01857 1.00000
  O42 O 0.39134 0.28579 0.48143 1.00000
  O43 O 0.28579 0.39134 0.98143 1.00000
  O44 O 0.60866 0.71421 0.51857 1.00000
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