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CaGa3Ge

Alexandria ALEX

Alex-ID: agm005805589 · Space group: Cm (#8)

Basic Information

Formula
CaGa3Ge
Alex-ID
agm005805589
Elements
3
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.89
ų
Cell a
4.3340
Å
Cell b
4.3335
Å
Cell c
5.9963
Å
α angle
77.05
°
β angle
77.06
°
γ angle
85.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGa3Ge
Ca
1.00 · 20.0%
Ga
3.00 · 60.0%
Ge
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.3049
eV/atom
Corrected total energy
-17.2317
eV
Raw total energy
-17.2317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6552_spg8

Decomposition

CaGaGe CaGa4 Ge

Computed at

2023-07-03 01:56:13.810985

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: agm005805589).

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 agm005805589
data_agm005805589
_cell_length_a     4.33401
_cell_length_b     4.33352
_cell_length_c     5.99626
_cell_angle_alpha  77.05464
_cell_angle_beta   77.06271
_cell_angle_gamma  84.99548
_cell_volume       106.88901
_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 0.39274 0.19616 0.90454 1.00000
  Ga1 Ga 0.63324 0.99099 0.39701 1.00000
  Ga2 Ga 0.18732 0.43627 0.39719 1.00000
  Ga3 Ga 0.78668 0.59047 0.12667 1.00000
  Ge1 Ge 0.00777 0.81128 0.68571 1.00000
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