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Sm4PtSe2I

Alexandria ALEX

Alex-ID: agm004854491 · Space group: P2/m (#10)

Basic Information

Formula
Sm4PtSe2I
Alex-ID
agm004854491
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
219.97
ų
Cell a
4.1058
Å
Cell b
7.4751
Å
Cell c
7.5282
Å
α angle
72.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4PtSe2I
Sm
4.00 · 50.0%
Pt
1.00 · 12.5%
Se
2.00 · 25.0%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-1.3719
eV/atom
Corrected total energy
-44.4886
eV
Raw total energy
-44.4886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sm5Pt3 Sm2Pt Sm6PtSe5 Sm2SeI2

Computed at

2022-07-20 10:45:40.019574

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: agm004854491).

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 agm004854491
data_agm004854491
_cell_length_a     4.10579
_cell_length_b     7.47510
_cell_length_c     7.52818
_cell_angle_alpha  72.18128
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99970
_cell_volume       219.96535
_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 0.73758 0.77880 1.00000
  Sm2 Sm 1.00000 0.26242 0.22120 1.00000
  Sm3 Sm 0.50000 0.77336 0.22097 1.00000
  Sm4 Sm 0.50000 0.22664 0.77903 1.00000
  Pt1 Pt 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  I1 I 0.00000 0.49999 0.50000 1.00000
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