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Te2PtBr6

Alexandria ALEX

Alex-ID: agm002201642 · Space group: P-1 (#2)

Basic Information

Formula
Te2PtBr6
Alex-ID
agm002201642
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
369.90
ų
Cell a
5.0911
Å
Cell b
7.6538
Å
Cell c
9.9994
Å
α angle
106.62
°
β angle
92.83
°
γ angle
96.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2PtBr6
Te
2.00 · 22.2%
Br
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.3187
eV/atom
Corrected total energy
-25.2773
eV
Raw total energy
-25.2773
eV

Electronic Structure

Indirect band gap
1.6579
eV
Direct band gap
1.8103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_50_spg2

Decomposition

PtBr3 TePtBr TeBr4

Computed at

2023-03-28 09:21:29.300690

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: agm002201642).

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 agm002201642
data_agm002201642
_cell_length_a     5.09111
_cell_length_b     7.65381
_cell_length_c     9.99938
_cell_angle_alpha  106.62451
_cell_angle_beta   92.82610
_cell_angle_gamma  96.14156
_cell_volume       369.90197
_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 0.65490 0.28343 0.30985 1.00000
  Te2 Te 0.34510 0.71657 0.69015 1.00000
  Br1 Br 0.31523 0.61213 0.35450 1.00000
  Br2 Br 0.68477 0.38787 0.64550 1.00000
  Br3 Br 0.75070 0.33524 0.07765 1.00000
  Br4 Br 0.10810 0.00442 0.72394 1.00000
  Br5 Br 0.89190 0.99558 0.27606 1.00000
  Br6 Br 0.24930 0.66476 0.92235 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
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