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BiPtSe

Alexandria ALEX

Alex-ID: agm017172004 · Space group: Pca2_1 (#29)

Basic Information

Formula
BiPtSe
Alex-ID
agm017172004
Elements
3
Sites
12
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
281.27
ų
Cell a
6.5242
Å
Cell b
6.5550
Å
Cell c
6.5769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiPtSe
Bi
4.00 · 33.3%
Pt
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.3169
eV/atom
Corrected total energy
-57.6416
eV
Raw total energy
-57.6416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_66_spg62

Decomposition

BiPtSe

Computed at

2025-02-06 13:52:30

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: agm017172004).

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 agm017172004
data_agm017172004
_cell_length_a     6.52417
_cell_length_b     6.55505
_cell_length_c     6.57690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.26961
_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
  Bi1 Bi 0.36700 0.12014 0.37815 1.00000
  Bi2 Bi 0.63300 0.87986 0.87815 1.00000
  Bi3 Bi 0.36700 0.37986 0.87815 1.00000
  Bi4 Bi 0.63300 0.62014 0.37815 1.00000
  Pt1 Pt 0.23696 0.99006 0.99673 1.00000
  Pt2 Pt 0.76304 0.00994 0.49673 1.00000
  Pt3 Pt 0.23696 0.50994 0.49673 1.00000
  Pt4 Pt 0.76304 0.49006 0.99673 1.00000
  Se1 Se 0.87814 0.37208 0.62791 1.00000
  Se2 Se 0.12186 0.62792 0.12791 1.00000
  Se3 Se 0.87814 0.12792 0.12791 1.00000
  Se4 Se 0.12186 0.87208 0.62791 1.00000
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