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Te4Pt2Cl3

Alexandria ALEX

Alex-ID: agm005594906 · Space group: C2/m (#12)

Basic Information

Formula
Te4Pt2Cl3
Alex-ID
agm005594906
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
482.96
ų
Cell a
8.2408
Å
Cell b
11.6152
Å
Cell c
11.6152
Å
α angle
27.20
°
β angle
72.42
°
γ angle
72.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Pt2Cl3
Te
8.00 · 44.4%
Pt
4.00 · 22.2%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.6217
eV/atom
Corrected total energy
-68.1989
eV
Raw total energy
-68.1989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
7.0169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_817_spg12

Decomposition

Te4Pt2Cl TePtCl TeCl4

Computed at

2023-06-27 00:21:15.172899

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: agm005594906).

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 agm005594906
data_agm005594906
_cell_length_a     8.24085
_cell_length_b     11.61520
_cell_length_c     11.61520
_cell_angle_alpha  27.19544
_cell_angle_beta   72.41775
_cell_angle_gamma  72.41775
_cell_volume       482.95876
_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 0.50417 0.88520 0.88530 1.00000
  Te2 Te 0.99583 0.11470 0.11480 1.00000
  Te3 Te 0.49583 0.11480 0.11470 1.00000
  Te4 Te 0.00417 0.88530 0.88520 1.00000
  Te5 Te 0.65209 0.72154 0.72165 1.00000
  Te6 Te 0.84791 0.27835 0.27846 1.00000
  Te7 Te 0.34791 0.27846 0.27835 1.00000
  Te8 Te 0.15209 0.72165 0.72154 1.00000
  Pt1 Pt 0.32963 0.80331 0.80341 1.00000
  Pt2 Pt 0.17037 0.19659 0.19669 1.00000
  Pt3 Pt 0.67037 0.19669 0.19659 1.00000
  Pt4 Pt 0.82963 0.80341 0.80331 1.00000
  Cl1 Cl 0.99806 0.39976 0.39976 1.00000
  Cl2 Cl 0.50194 0.60024 0.60024 1.00000
  Cl3 Cl 0.00194 0.60024 0.60024 1.00000
  Cl4 Cl 0.49806 0.39976 0.39976 1.00000
  Cl5 Cl 0.25000 0.00004 0.99996 1.00000
  Cl6 Cl 0.75000 0.99996 0.00004 1.00000
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