Navigation

HEAS Data Platform · Materials Science Database

Sm2GaFe2Rh5

Alexandria ALEX

Alex-ID: agm005141273 · Space group: P4/mbm (#127)

Basic Information

Formula
Sm2GaFe2Rh5
Alex-ID
agm005141273
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
338.71
ų
Cell a
3.6586
Å
Cell b
9.6219
Å
Cell c
9.6219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaFe2Rh5
Sm
4.00 · 20.0%
Ga
2.00 · 10.0%
Fe
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.3896
eV/atom
Corrected total energy
-140.1095
eV
Raw total energy
-140.1095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0076
Total magnetisation
14.6928
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

SmGaRh2 GaFeRh2 SmRh2 Fe

Computed at

2022-07-14 19:20:15.247485

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: agm005141273).

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 agm005141273
data_agm005141273
_cell_length_a     3.65855
_cell_length_b     9.62190
_cell_length_c     9.62190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.71250
_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
  Sm1 Sm 0.00000 0.67736 0.17736 1.00000
  Sm2 Sm 0.00000 0.32264 0.82264 1.00000
  Sm3 Sm 0.00000 0.17736 0.32264 1.00000
  Sm4 Sm 0.00000 0.82264 0.67736 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.12241 0.62241 1.00000
  Fe2 Fe 0.00000 0.87759 0.37759 1.00000
  Fe3 Fe 0.00000 0.62241 0.87759 1.00000
  Fe4 Fe 0.00000 0.37759 0.12241 1.00000
  Rh1 Rh 0.50000 0.20427 0.06325 1.00000
  Rh2 Rh 0.50000 0.79573 0.93675 1.00000
  Rh3 Rh 0.50000 0.06325 0.79573 1.00000
  Rh4 Rh 0.50000 0.70427 0.43675 1.00000
  Rh5 Rh 0.50000 0.93675 0.20427 1.00000
  Rh6 Rh 0.50000 0.29573 0.56325 1.00000
  Rh7 Rh 0.50000 0.56325 0.70427 1.00000
  Rh8 Rh 0.50000 0.43675 0.29573 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link