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Ca4Ga2Ge5

Alexandria ALEX

Alex-ID: agm005663199 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Ga2Ge5
Alex-ID
agm005663199
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
258.29
ų
Cell a
4.4512
Å
Cell b
7.1133
Å
Cell c
8.1634
Å
α angle
92.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ga2Ge5
Ca
4.00 · 36.4%
Ga
2.00 · 18.2%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.5035
eV/atom
Corrected total energy
-42.6921
eV
Raw total energy
-42.6921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
2.7541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

CaGe2 CaGaGe CaGe

Computed at

2023-06-21 10:43:10.265413

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: agm005663199).

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 agm005663199
data_agm005663199
_cell_length_a     4.45124
_cell_length_b     7.11326
_cell_length_c     8.16337
_cell_angle_alpha  92.18648
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.28713
_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 0.50000 0.26900 0.63695 1.00000
  Ca2 Ca 0.50000 0.76894 0.86967 1.00000
  Ca3 Ca 0.50000 0.73100 0.36305 1.00000
  Ca4 Ca 0.50000 0.23106 0.13033 1.00000
  Ga1 Ga 0.00000 0.91900 0.62650 1.00000
  Ga2 Ga 0.00000 0.08100 0.37350 1.00000
  Ge1 Ge 0.00000 0.42768 0.34831 1.00000
  Ge2 Ge 0.00000 0.88451 0.11422 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.00000 0.11549 0.88578 1.00000
  Ge5 Ge 0.00000 0.57232 0.65169 1.00000
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