Navigation

HEAS Data Platform · Materials Science Database

CaGa2(FeGe)4

Alexandria ALEX

Alex-ID: agm020201181 · Space group: I-42m (#121)

Basic Information

Formula
CaGa2(FeGe)4
Alex-ID
agm020201181
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
175.75
ų
Cell a
6.2307
Å
Cell b
6.2307
Å
Cell c
6.2307
Å
α angle
118.05
°
β angle
118.05
°
γ angle
93.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGa2(FeGe)4
Ca
1.00 · 9.1%
Ga
2.00 · 18.2%
Fe
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-62.6810
eV
Raw total energy
-62.6810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
7.1349
Total magnetisation
4.0263
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

CaGaFe6Ge5 CaGe2 Ga3Fe FeGe

Computed at

2024-12-16 05:59:34

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: agm020201181).

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 agm020201181
data_agm020201181
_cell_length_a     6.23067
_cell_length_b     6.23067
_cell_length_c     6.23067
_cell_angle_alpha  118.04660
_cell_angle_beta   118.04660
_cell_angle_gamma  93.41805
_cell_volume       175.74851
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.43333 0.43333 0.69713 1.00000
  Fe2 Fe 0.73620 0.73620 0.30287 1.00000
  Fe3 Fe 0.26380 0.56667 0.00000 1.00000
  Fe4 Fe 0.56667 0.26380 0.00000 1.00000
  Ge1 Ge 0.89453 0.51373 0.00000 1.00000
  Ge2 Ge 0.51373 0.89453 0.00000 1.00000
  Ge3 Ge 0.48627 0.48627 0.38080 1.00000
  Ge4 Ge 0.10547 0.10547 0.61920 1.00000
Get direct link