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TlPt2Se

Alexandria ALEX

Alex-ID: agm002889560 · Space group: I-42d (#122)

Basic Information

Formula
TlPt2Se
Alex-ID
agm002889560
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
189.90
ų
Cell a
4.9510
Å
Cell b
4.9510
Å
Cell c
8.5013
Å
α angle
73.07
°
β angle
73.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPt2Se
Tl
2.00 · 25.0%
Se
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2526
eV/atom
Formation energy
-0.0028
eV/atom
Corrected total energy
-36.0881
eV
Raw total energy
-36.0880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Tl2Pt3 TlPt2Se3 Pt

Computed at

2016-12-26 12:04:21

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: agm002889560).

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 agm002889560
data_agm002889560
_cell_length_a     4.95104
_cell_length_b     4.95104
_cell_length_c     8.50129
_cell_angle_alpha  73.07057
_cell_angle_beta   73.07057
_cell_angle_gamma  90.00000
_cell_volume       189.89978
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.52229 0.12500 0.25000 1.00000
  Pt2 Pt 0.22771 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.47771 0.75000 1.00000
  Pt4 Pt 0.87500 0.77229 0.75000 1.00000
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