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Sm4GaCo2

Alexandria ALEX

Alex-ID: agm003459490 · Space group: R-3m (#166)

Basic Information

Formula
Sm4GaCo2
Alex-ID
agm003459490
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.00
ų
Cell a
4.7844
Å
Cell b
4.7844
Å
Cell c
9.1053
Å
α angle
74.77
°
β angle
74.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4GaCo2
Sm
4.00 · 57.1%
Ga
1.00 · 14.3%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.1398
eV/atom
Corrected total energy
-37.1498
eV
Raw total energy
-37.1498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5849
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

Sm8Ga3Co SmGa SmCo

Computed at

2022-02-16 16:36:56.364566

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: agm003459490).

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 agm003459490
data_agm003459490
_cell_length_a     4.78445
_cell_length_b     4.78445
_cell_length_c     9.10530
_cell_angle_alpha  74.76798
_cell_angle_beta   74.76798
_cell_angle_gamma  60.00000
_cell_volume       171.99775
_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 0.38404 0.38404 0.84787 1.00000
  Sm2 Sm 0.20487 0.20487 0.38539 1.00000
  Sm3 Sm 0.79513 0.79513 0.61461 1.00000
  Sm4 Sm 0.61596 0.61596 0.15213 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.09230 0.09230 0.72311 1.00000
  Co2 Co 0.90770 0.90770 0.27689 1.00000
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