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TlTe2Pt

Alexandria ALEX

Alex-ID: agm005751695 · Space group: P2_1/m (#11)

Basic Information

Formula
TlTe2Pt
Alex-ID
agm005751695
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
237.43
ų
Cell a
4.0056
Å
Cell b
7.0468
Å
Cell c
8.5657
Å
α angle
79.12
°
β angle
90.02
°
γ angle
90.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTe2Pt
Tl
2.00 · 25.0%
Te
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.2675
eV/atom
Corrected total energy
-31.6155
eV
Raw total energy
-31.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.5865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2650_spg11

Decomposition

TlTe3Pt2 Tl2Te Te2Pt

Computed at

2023-07-13 16:46:22.675193

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: agm005751695).

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 agm005751695
data_agm005751695
_cell_length_a     4.00557
_cell_length_b     7.04677
_cell_length_c     8.56568
_cell_angle_alpha  79.12030
_cell_angle_beta   90.01979
_cell_angle_gamma  90.25165
_cell_volume       237.42964
_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 0.03972 0.53241 0.01643 1.00000
  Tl2 Tl 0.53390 0.71439 0.37726 1.00000
  Te1 Te 0.03694 0.90264 0.68151 1.00000
  Te2 Te 0.53972 0.25950 0.31959 1.00000
  Te3 Te 0.03779 0.98752 0.07377 1.00000
  Te4 Te 0.54067 0.34461 0.71185 1.00000
  Pt1 Pt 0.03987 0.28207 0.52331 1.00000
  Pt2 Pt 0.53764 0.96519 0.87004 1.00000
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