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Bi3Te2Pt

Alexandria ALEX

Alex-ID: agm005755567 · Space group: C2/m (#12)

Basic Information

Formula
Bi3Te2Pt
Alex-ID
agm005755567
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.27
ų
Cell a
7.5054
Å
Cell b
7.5055
Å
Cell c
7.8034
Å
α angle
99.16
°
β angle
99.16
°
γ angle
119.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3Te2Pt
Bi
6.00 · 50.0%
Te
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.1943
eV/atom
Corrected total energy
-50.3600
eV
Raw total energy
-50.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.6032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

BiTePt Bi2Te3 Bi2Pt

Computed at

2023-08-25 05:56:10.534447

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: agm005755567).

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 agm005755567
data_agm005755567
_cell_length_a     7.50543
_cell_length_b     7.50545
_cell_length_c     7.80345
_cell_angle_alpha  99.16426
_cell_angle_beta   99.16450
_cell_angle_gamma  119.66581
_cell_volume       362.27247
_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 0.63571 0.96906 0.79899 1.00000
  Bi2 Bi 0.03094 0.36428 0.20101 1.00000
  Bi3 Bi 0.88895 0.59468 0.78452 1.00000
  Bi4 Bi 0.26133 0.22227 0.78451 1.00000
  Bi5 Bi 0.40532 0.11106 0.21548 1.00000
  Bi6 Bi 0.77773 0.73867 0.21549 1.00000
  Te1 Te 0.83336 0.16664 0.50000 1.00000
  Te2 Te 0.33333 0.66667 0.00000 1.00000
  Te3 Te 0.17532 0.82468 0.50000 1.00000
  Te4 Te 0.49137 0.50863 0.50000 1.00000
  Pt1 Pt 0.00105 0.99895 1.00000 1.00000
  Pt2 Pt 0.66561 0.33439 0.00000 1.00000
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