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Sm3(Cr2Ga)2

Alexandria ALEX

Alex-ID: agm002265619 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(Cr2Ga)2
Alex-ID
agm002265619
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.39
ų
Cell a
4.4455
Å
Cell b
5.7596
Å
Cell c
8.2089
Å
α angle
111.21
°
β angle
90.11
°
γ angle
112.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Cr2Ga)2
Cr
4.00 · 44.4%
Ga
2.00 · 22.2%
Sm
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4261
eV/atom
Formation energy
0.1486
eV/atom
Corrected total energy
-57.3854
eV
Raw total energy
-57.3854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.8103
Total magnetisation
0.5713
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

Sm3Ga2 Cr

Computed at

2023-03-25 02:14:51.802201

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: agm002265619).

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 agm002265619
data_agm002265619
_cell_length_a     4.44547
_cell_length_b     5.75956
_cell_length_c     8.20885
_cell_angle_alpha  111.20687
_cell_angle_beta   90.10587
_cell_angle_gamma  112.64812
_cell_volume       178.38634
_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
  Cr1 Cr 0.23531 0.46586 0.91354 1.00000
  Cr2 Cr 0.91531 0.83110 0.39731 1.00000
  Cr3 Cr 0.08469 0.16890 0.60269 1.00000
  Cr4 Cr 0.76469 0.53414 0.08646 1.00000
  Ga1 Ga 0.70426 0.40603 0.74880 1.00000
  Ga2 Ga 0.29574 0.59397 0.25120 1.00000
  Sm1 Sm 0.60097 0.20258 0.34736 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.39903 0.79742 0.65264 1.00000
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