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TlSbPt

Alexandria ALEX

Alex-ID: agm005653535 · Space group: P2_1/c (#14)

Basic Information

Formula
TlSbPt
Alex-ID
agm005653535
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
298.00
ų
Cell a
6.8460
Å
Cell b
7.0571
Å
Cell c
7.0602
Å
α angle
119.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSbPt
Tl
4.00 · 33.3%
Sb
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-52.8825
eV
Raw total energy
-52.8825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
6.4329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_26_spg64

Decomposition

TlSbPt2 Sb2Pt Tl

Computed at

2023-06-18 09:25:43.942112

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: agm005653535).

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 agm005653535
data_agm005653535
_cell_length_a     6.84603
_cell_length_b     7.05708
_cell_length_c     7.06021
_cell_angle_alpha  119.11514
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.99941
_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 0.66517 0.32266 0.15052 1.00000
  Tl2 Tl 0.33483 0.67734 0.84948 1.00000
  Tl3 Tl 0.83483 0.82266 0.15052 1.00000
  Tl4 Tl 0.16517 0.17734 0.84948 1.00000
  Sb1 Sb 0.61652 0.87823 0.64938 1.00000
  Sb2 Sb 0.38348 0.12177 0.35062 1.00000
  Sb3 Sb 0.11652 0.62177 0.35062 1.00000
  Sb4 Sb 0.88348 0.37823 0.64938 1.00000
  Pt1 Pt 0.03103 0.21162 0.25218 1.00000
  Pt2 Pt 0.46897 0.71162 0.25218 1.00000
  Pt3 Pt 0.96897 0.78838 0.74782 1.00000
  Pt4 Pt 0.53103 0.28838 0.74782 1.00000
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