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Sm6Co2PtCl3

Alexandria ALEX

Alex-ID: agm004598352 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Co2PtCl3
Alex-ID
agm004598352
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.11
ų
Cell a
6.9324
Å
Cell b
6.9324
Å
Cell c
7.7788
Å
α angle
98.46
°
β angle
98.46
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Co2PtCl3
Sm
6.00 · 50.0%
Co
2.00 · 16.7%
Pt
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-1.1545
eV/atom
Corrected total energy
-66.2923
eV
Raw total energy
-66.2923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm7Pt3 Sm3Pt Sm6CoCl10 Sm2Co2Cl

Computed at

2022-06-26 23:28:29.226193

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: agm004598352).

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 agm004598352
data_agm004598352
_cell_length_a     6.93237
_cell_length_b     6.93237
_cell_length_c     7.77875
_cell_angle_alpha  98.45631
_cell_angle_beta   98.45631
_cell_angle_gamma  120.08742
_cell_volume       309.11480
_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 0.93305 0.58244 0.79884 1.00000
  Sm2 Sm 0.71524 0.71524 0.20071 1.00000
  Sm3 Sm 0.06695 0.41756 0.20116 1.00000
  Sm4 Sm 0.58244 0.93305 0.79884 1.00000
  Sm5 Sm 0.28476 0.28476 0.79929 1.00000
  Sm6 Sm 0.41756 0.06695 0.20116 1.00000
  Co1 Co 0.33354 0.66646 0.00000 1.00000
  Co2 Co 0.66646 0.33354 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17188 0.82812 0.50000 1.00000
  Cl2 Cl 0.82812 0.17188 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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