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TePtBr

Alexandria ALEX

Alex-ID: agm002201691 · Space group: P-1 (#2)

Basic Information

Formula
TePtBr
Alex-ID
agm002201691
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.47
ų
Cell a
4.2538
Å
Cell b
7.1269
Å
Cell c
7.0350
Å
α angle
112.77
°
β angle
106.77
°
γ angle
98.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePtBr
Te
2.00 · 33.3%
Br
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.2566
eV/atom
Corrected total energy
-23.3449
eV
Raw total energy
-23.3449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0559
eV
DOS at Fermi level
2.6094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_499_spg2

Decomposition

TePtBr

Computed at

2018-06-27 04:43:12

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: agm002201691).

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 agm002201691
data_agm002201691
_cell_length_a     4.25376
_cell_length_b     7.12687
_cell_length_c     7.03500
_cell_angle_alpha  112.77340
_cell_angle_beta   106.76648
_cell_angle_gamma  98.93844
_cell_volume       179.46756
_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
  Te1 Te 0.83930 0.51861 0.71158 1.00000
  Te2 Te 0.16070 0.48139 0.28842 1.00000
  Br1 Br 0.29685 0.09137 0.77555 1.00000
  Br2 Br 0.70315 0.90863 0.22445 1.00000
  Pt1 Pt 0.20607 0.28297 0.53004 1.00000
  Pt2 Pt 0.79393 0.71703 0.46996 1.00000
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