Navigation

HEAS Data Platform · Materials Science Database

SmGa4CoIr2

Alexandria ALEX

Alex-ID: agm004801577 · Space group: R-3m (#166)

Basic Information

Formula
SmGa4CoIr2
Alex-ID
agm004801577
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.57
ų
Cell a
4.2215
Å
Cell b
4.2215
Å
Cell c
8.9287
Å
α angle
76.33
°
β angle
76.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGa4CoIr2
Sm
1.00 · 12.5%
Ga
4.00 · 50.0%
Co
1.00 · 12.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.5162
eV/atom
Corrected total energy
-45.8161
eV
Raw total energy
-45.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9378
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

GaCo Sm2Ga5Ir3 Ga5Ir3 Co

Computed at

2022-07-13 13:50:26.499144

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: agm004801577).

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 agm004801577
data_agm004801577
_cell_length_a     4.22146
_cell_length_b     4.22146
_cell_length_c     8.92873
_cell_angle_alpha  76.32597
_cell_angle_beta   76.32597
_cell_angle_gamma  60.00000
_cell_volume       132.56601
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.40235 0.40235 0.79294 1.00000
  Ga2 Ga 0.86637 0.86637 0.40090 1.00000
  Ga3 Ga 0.13363 0.13363 0.59910 1.00000
  Ga4 Ga 0.59765 0.59765 0.20706 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.76587 0.76587 0.70238 1.00000
  Ir2 Ir 0.23413 0.23413 0.29762 1.00000
Get direct link