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Te2Pt3

Alexandria ALEX

Alex-ID: agm005505793 · Space group: Fdd2 (#43)

Basic Information

Formula
Te2Pt3
Alex-ID
agm005505793
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
199.68
ų
Cell a
8.6226
Å
Cell b
7.2435
Å
Cell c
6.0797
Å
α angle
80.14
°
β angle
55.86
°
γ angle
44.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pt3
Te
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-49.4458
eV
Raw total energy
-49.4458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
6.3964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_587_spg43

Decomposition

TePt Pt

Computed at

2023-03-20 13:19:21.259099

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: agm005505793).

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 agm005505793
data_agm005505793
_cell_length_a     8.62256
_cell_length_b     7.24351
_cell_length_c     6.07971
_cell_angle_alpha  80.13976
_cell_angle_beta   55.85871
_cell_angle_gamma  44.00153
_cell_volume       199.68326
_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 0.28805 0.83411 0.40137 1.00000
  Te2 Te 0.47646 0.40137 0.83411 1.00000
  Te3 Te 0.41589 0.96195 0.77354 1.00000
  Te4 Te 0.84863 0.77354 0.96195 1.00000
  Pt1 Pt 0.79910 0.47627 0.28618 1.00000
  Pt2 Pt 0.43846 0.28618 0.47627 1.00000
  Pt3 Pt 0.77373 0.45090 0.81154 1.00000
  Pt4 Pt 0.96382 0.81154 0.45090 1.00000
  Pt5 Pt 0.99793 0.00207 0.00207 1.00000
  Pt6 Pt 0.24793 0.25207 0.25207 1.00000
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