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Ga(FeRh2)2

Alexandria ALEX

Alex-ID: agm006012013 · Space group: I4/mmm (#139)

Basic Information

Formula
Ga(FeRh2)2
Alex-ID
agm006012013
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
103.22
ų
Cell a
5.1183
Å
Cell b
5.1183
Å
Cell c
5.1183
Å
α angle
109.75
°
β angle
109.33
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(FeRh2)2
Rh
4.00 · 57.1%
Fe
2.00 · 28.6%
Ga
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
-0.0365
eV/atom
Corrected total energy
-49.6162
eV
Raw total energy
-49.6162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7518
Total magnetisation
8.0695
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

GaFe2Rh3 FeRh3 GaFeRh2

Computed at

2023-09-17 19:55:37

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: agm006012013).

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 agm006012013
data_agm006012013
_cell_length_a     5.11832
_cell_length_b     5.11832
_cell_length_c     5.11832
_cell_angle_alpha  109.74982
_cell_angle_beta   109.33210
_cell_angle_gamma  109.33210
_cell_volume       103.21737
_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
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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