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Ca12Ga5H2

Alexandria ALEX

Alex-ID: agm003370113 · Space group: C2/m (#12)

Basic Information

Formula
Ca12Ga5H2
Alex-ID
agm003370113
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
577.98
ų
Cell a
8.9971
Å
Cell b
8.4267
Å
Cell c
9.4463
Å
α angle
104.62
°
β angle
90.00
°
γ angle
122.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca12Ga5H2
Ca
12.00 · 63.2%
Ga
5.00 · 26.3%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-0.2422
eV/atom
Corrected total energy
-50.2520
eV
Raw total energy
-50.2519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Ca8Ga7 Ca28Ga11 CaH2

Computed at

2022-02-06 21:58:02.940686

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: agm003370113).

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 agm003370113
data_agm003370113
_cell_length_a     8.99707
_cell_length_b     8.42674
_cell_length_c     9.44628
_cell_angle_alpha  104.62137
_cell_angle_beta   90.00000
_cell_angle_gamma  122.26530
_cell_volume       577.97579
_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 0.95343 0.90687 0.16609 1.00000
  Ca2 Ca 0.13136 0.68681 0.90792 1.00000
  Ca3 Ca 0.55545 0.68681 0.90792 1.00000
  Ca4 Ca 0.12079 0.70637 0.43207 1.00000
  Ca5 Ca 0.58558 0.70637 0.43207 1.00000
  Ca6 Ca 0.50661 0.01322 0.74409 1.00000
  Ca7 Ca 0.49339 0.98678 0.25591 1.00000
  Ca8 Ca 0.87921 0.29363 0.56793 1.00000
  Ca9 Ca 0.41442 0.29363 0.56793 1.00000
  Ca10 Ca 0.86864 0.31319 0.09208 1.00000
  Ca11 Ca 0.44455 0.31319 0.09208 1.00000
  Ca12 Ca 0.04657 0.09313 0.83391 1.00000
  Ga1 Ga 0.28777 0.57554 0.63501 1.00000
  Ga2 Ga 0.27674 0.55347 0.13224 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.72326 0.44653 0.86776 1.00000
  Ga5 Ga 0.71223 0.42446 0.36499 1.00000
  H1 H 0.83723 0.00000 1.00000 1.00000
  H2 H 0.16277 1.00000 0.00000 1.00000
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