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Ca8Ge2H

Alexandria ALEX

Alex-ID: agm006501434 · Space group: P-1 (#2)

Basic Information

Formula
Ca8Ge2H
Alex-ID
agm006501434
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
344.92
ų
Cell a
7.1520
Å
Cell b
6.7052
Å
Cell c
8.8430
Å
α angle
113.31
°
β angle
117.35
°
γ angle
83.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Ge2H
Ca
8.00 · 72.7%
Ge
2.00 · 18.2%
H
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.3233
eV/atom
Corrected total energy
-32.0474
eV
Raw total energy
-32.0474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_143_spg2

Decomposition

Ca2Ge Ca CaH2

Computed at

2024-03-01 04:41:01.793139

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: agm006501434).

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 agm006501434
data_agm006501434
_cell_length_a     7.15198
_cell_length_b     6.70523
_cell_length_c     8.84299
_cell_angle_alpha  113.30835
_cell_angle_beta   117.35012
_cell_angle_gamma  83.12542
_cell_volume       344.92327
_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 0.65913 0.32169 0.09411 1.00000
  Ca2 Ca 0.67579 0.03236 0.39912 1.00000
  Ca3 Ca 0.06998 0.21505 0.91731 1.00000
  Ca4 Ca 0.77724 0.61451 0.58627 1.00000
  Ca5 Ca 0.93002 0.78495 0.08269 1.00000
  Ca6 Ca 0.32421 0.96764 0.60088 1.00000
  Ca7 Ca 0.34087 0.67831 0.90589 1.00000
  Ca8 Ca 0.22276 0.38549 0.41373 1.00000
  Ge1 Ge 0.37457 0.62398 0.25097 1.00000
  Ge2 Ge 0.62543 0.37602 0.74903 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
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