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TlBiPt

Alexandria ALEX

Alex-ID: agm014497402 · Space group: C2/m (#12)

Basic Information

Formula
TlBiPt
Alex-ID
agm014497402
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.99
ų
Cell a
7.0478
Å
Cell b
7.0478
Å
Cell c
5.8422
Å
α angle
77.24
°
β angle
102.76
°
γ angle
145.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBiPt
Tl
2.00 · 33.3%
Bi
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.1683
eV/atom
Corrected total energy
-25.6804
eV
Raw total energy
-25.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
2.1837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_601_spg12

Decomposition

BiPt Tl

Computed at

2025-04-13 23:59:56

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: agm014497402).

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 agm014497402
data_agm014497402
_cell_length_a     7.04779
_cell_length_b     7.04779
_cell_length_c     5.84224
_cell_angle_alpha  77.24104
_cell_angle_beta   102.75896
_cell_angle_gamma  145.97427
_cell_volume       157.99123
_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
  Tl1 Tl 0.42614 0.57386 0.71737 1.00000
  Tl2 Tl 0.57386 0.42614 0.28263 1.00000
  Bi1 Bi 0.15575 0.84425 0.83274 1.00000
  Bi2 Bi 0.84425 0.15575 0.16726 1.00000
  Pt1 Pt 0.23698 0.76302 0.32568 1.00000
  Pt2 Pt 0.76302 0.23698 0.67432 1.00000
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