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SrGa2(CoGe)4

Alexandria ALEX

Alex-ID: agm020048776 · Space group: I-42m (#121)

Basic Information

Formula
SrGa2(CoGe)4
Alex-ID
agm020048776
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
175.46
ų
Cell a
6.2217
Å
Cell b
6.2217
Å
Cell c
6.2217
Å
α angle
117.83
°
β angle
117.83
°
γ angle
93.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa2(CoGe)4
Sr
1.00 · 9.1%
Ga
2.00 · 18.2%
Co
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3541
eV/atom
Corrected total energy
-58.6075
eV
Raw total energy
-58.6075
eV

Electronic Structure

Indirect band gap
0.2540
eV
Direct band gap
0.3845
eV
DOS at Fermi level
0.4801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

SrGa2(CoGe)4

Computed at

2024-10-15 20:22:31.431053

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: agm020048776).

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 agm020048776
data_agm020048776
_cell_length_a     6.22174
_cell_length_b     6.22174
_cell_length_c     6.22174
_cell_angle_alpha  117.83360
_cell_angle_beta   117.83360
_cell_angle_gamma  93.79514
_cell_volume       175.46287
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.75259 0.06447 0.00000 1.00000
  Co2 Co 0.06447 0.75259 0.00000 1.00000
  Co3 Co 0.93553 0.93553 0.68812 1.00000
  Co4 Co 0.24741 0.24741 0.31188 1.00000
  Ge1 Ge 0.99342 0.99342 0.37776 1.00000
  Ge2 Ge 0.61566 0.61566 0.62224 1.00000
  Ge3 Ge 0.38434 0.00658 0.00000 1.00000
  Ge4 Ge 0.00658 0.38434 0.00000 1.00000
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