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Ca10Ge6H

Alexandria ALEX

Alex-ID: agm073033754 · Space group: I-42m (#121)

Basic Information

Formula
Ca10Ge6H
Alex-ID
agm073033754
Elements
3
Sites
17
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
438.31
ų
Cell a
9.1354
Å
Cell b
9.1354
Å
Cell c
9.1354
Å
α angle
129.86
°
β angle
129.86
°
γ angle
73.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca10Ge6H
Ca
10.00 · 58.8%
Ge
6.00 · 35.3%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.6419
eV/atom
Corrected total energy
-61.8772
eV
Raw total energy
-61.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C10_12_spg121

Decomposition

Ca5Ge3 Ca5Ge3H

Computed at

2024-10-29 00:45:32

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: agm073033754).

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 agm073033754
data_agm073033754
_cell_length_a     9.13539
_cell_length_b     9.13539
_cell_length_c     9.13539
_cell_angle_alpha  129.86216
_cell_angle_beta   129.86216
_cell_angle_gamma  73.62723
_cell_volume       438.31362
_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 0.76915 0.76915 0.33405 1.00000
  Ca2 Ca 0.23085 0.56490 0.00000 1.00000
  Ca3 Ca 0.43510 0.43510 0.66595 1.00000
  Ca4 Ca 0.56490 0.23085 0.00000 1.00000
  Ca5 Ca 0.06993 0.06993 0.35707 1.00000
  Ca6 Ca 0.93007 0.28715 0.00000 1.00000
  Ca7 Ca 0.71285 0.71285 0.64293 1.00000
  Ca8 Ca 0.28715 0.93007 0.00000 1.00000
  Ca9 Ca 0.75000 0.25000 0.50000 1.00000
  Ca10 Ca 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.36474 0.36474 0.23609 1.00000
  Ge2 Ge 0.63526 0.87135 0.00000 1.00000
  Ge3 Ge 0.12865 0.12865 0.76391 1.00000
  Ge4 Ge 0.87135 0.63526 0.00000 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
  Ge6 Ge 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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