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Ca4GeH

Alexandria ALEX

Alex-ID: agm003733263 · Space group: Amm2 (#38)

Basic Information

Formula
Ca4GeH
Alex-ID
agm003733263
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
168.80
ų
Cell a
5.0541
Å
Cell b
5.0635
Å
Cell c
7.0659
Å
α angle
68.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4GeH
Ca
4.00 · 66.7%
Ge
1.00 · 16.7%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.3811
eV/atom
Corrected total energy
-18.1521
eV
Raw total energy
-18.1521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1581_spg6

Decomposition

Ca2Ge Ca CaH2

Computed at

2022-04-18 13:48:44.967983

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: agm003733263).

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 agm003733263
data_agm003733263
_cell_length_a     5.05414
_cell_length_b     5.06351
_cell_length_c     7.06594
_cell_angle_alpha  68.98725
_cell_angle_beta   90.00326
_cell_angle_gamma  89.99877
_cell_volume       168.80424
_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 0.50098 0.88557 0.30498 1.00000
  Ca2 Ca 0.50158 0.15042 0.77532 1.00000
  Ca3 Ca 0.00142 0.66828 0.73921 1.00000
  Ca4 Ca 0.00114 0.39486 0.28673 1.00000
  Ge1 Ge 0.50145 0.52741 0.02096 1.00000
  H1 H 0.00121 0.85719 0.36163 1.00000
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