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SnIrPtSe

Alexandria ALEX

Alex-ID: agm002019482 · Space group: R3m (#160)

Basic Information

Formula
SnIrPtSe
Alex-ID
agm002019482
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
244.52
ų
Cell a
4.0774
Å
Cell b
4.0774
Å
Cell c
16.9832
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnIrPtSe
Sn
3.00 · 25.0%
Ir
3.00 · 25.0%
Pt
3.00 · 25.0%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3186
eV/atom
Formation energy
-0.1023
eV/atom
Corrected total energy
-68.5553
eV
Raw total energy
-68.5553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_155_spg160

Decomposition

SnPtSe Ir

Computed at

2021-11-13 06:51:41.145883

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: agm002019482).

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 agm002019482
data_agm002019482
_cell_length_a     4.07740
_cell_length_b     4.07740
_cell_length_c     16.98319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       244.52133
_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
  Sn1 Sn 0.00000 0.00000 0.63198 1.00000
  Sn2 Sn 0.33333 0.66667 0.29865 1.00000
  Sn3 Sn 0.66667 0.33333 0.96532 1.00000
  Ir1 Ir 0.00000 0.00000 0.46461 1.00000
  Ir2 Ir 0.33333 0.66667 0.13128 1.00000
  Ir3 Ir 0.66667 0.33333 0.79794 1.00000
  Pt1 Pt 0.00000 0.00000 0.03979 1.00000
  Pt2 Pt 0.33333 0.66667 0.70645 1.00000
  Pt3 Pt 0.66667 0.33333 0.37312 1.00000
  Se1 Se 0.00000 0.00000 0.83331 1.00000
  Se2 Se 0.33333 0.66667 0.49998 1.00000
  Se3 Se 0.66667 0.33333 0.16664 1.00000
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