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CaGe

Alexandria ALEX

Alex-ID: agm010179967 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaGe
Alex-ID
agm010179967
Elements
2
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
201.99
ų
Cell a
11.2493
Å
Cell b
11.2493
Å
Cell c
11.2493
Å
α angle
157.86
°
β angle
157.86
°
γ angle
31.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGe
Ca
4.00 · 50.0%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.6336
eV/atom
Corrected total energy
-31.5467
eV
Raw total energy
-31.5467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
4.1528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9805_spg141

Decomposition

CaGe

Computed at

2024-05-09 11:33:44.568990

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: agm010179967).

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 agm010179967
data_agm010179967
_cell_length_a     11.24928
_cell_length_b     11.24928
_cell_length_c     11.24928
_cell_angle_alpha  157.86316
_cell_angle_beta   157.86316
_cell_angle_gamma  31.50735
_cell_volume       201.98687
_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 0.44298 0.94298 0.50000 1.00000
  Ca2 Ca 0.69298 0.69298 0.00000 1.00000
  Ca3 Ca 0.30702 0.30702 0.00000 1.00000
  Ca4 Ca 0.05702 0.55702 0.50000 1.00000
  Ge1 Ge 0.58818 0.08818 0.50000 1.00000
  Ge2 Ge 0.83818 0.83818 0.00000 1.00000
  Ge3 Ge 0.16182 0.16182 0.00000 1.00000
  Ge4 Ge 0.91182 0.41182 0.50000 1.00000
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