Navigation

HEAS Data Platform · Materials Science Database

GaFe3Rh4

Alexandria ALEX

Alex-ID: agm016061069 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
GaFe3Rh4
Alex-ID
agm016061069
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.28
ų
Cell a
6.7808
Å
Cell b
6.7808
Å
Cell c
6.7808
Å
α angle
143.58
°
β angle
143.58
°
γ angle
52.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe3Rh4
Ga
1.00 · 12.5%
Fe
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.2412
eV/atom
Corrected total energy
-59.7527
eV
Raw total energy
-59.7527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.8356
Total magnetisation
12.6417
μB

Additional Information

Prototype ID

AB3C4_1512_spg5

Decomposition

GaFe2Rh3 FeRh3 Fe4Rh3

Computed at

2024-08-25 22:04:13.781451

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: agm016061069).

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 agm016061069
data_agm016061069
_cell_length_a     6.78083
_cell_length_b     6.78083
_cell_length_c     6.78083
_cell_angle_alpha  143.57523
_cell_angle_beta   143.57523
_cell_angle_gamma  52.46295
_cell_volume       109.27510
_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
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.74968 0.74968 0.00000 1.00000
  Fe3 Fe 0.25032 0.25032 0.00000 1.00000
  Rh1 Rh 0.37603 0.87603 0.50000 1.00000
  Rh2 Rh 0.62397 0.12397 0.50000 1.00000
  Rh3 Rh 0.12397 0.62397 0.50000 1.00000
  Rh4 Rh 0.87603 0.37603 0.50000 1.00000
Get direct link