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TlSb2P2Pt7

Alexandria ALEX

Alex-ID: agm034659498 · Space group: I4/mmm (#139)

Basic Information

Formula
TlSb2P2Pt7
Alex-ID
agm034659498
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.62
ų
Cell a
15.2428
Å
Cell b
15.2428
Å
Cell c
15.2428
Å
α angle
165.18
°
β angle
165.18
°
γ angle
21.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSb2P2Pt7
Tl
1.00 · 8.3%
Sb
2.00 · 16.7%
P
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.3594
eV/atom
Corrected total energy
-68.3595
eV
Raw total energy
-68.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_280_spg12

Decomposition

TlSbPt2 Sb2Pt3 P2Pt5 P2Pt

Computed at

2025-01-19 03:15:49

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: agm034659498).

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 agm034659498
data_agm034659498
_cell_length_a     15.24280
_cell_length_b     15.24280
_cell_length_c     15.24280
_cell_angle_alpha  165.18162
_cell_angle_beta   165.18162
_cell_angle_gamma  21.01560
_cell_volume       231.62370
_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
  Sb1 Sb 0.21184 0.21184 0.00000 1.00000
  Sb2 Sb 0.78816 0.78816 0.00000 1.00000
  P1 P 0.38039 0.38039 0.00000 1.00000
  P2 P 0.61961 0.61961 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.69776 0.69776 0.00000 1.00000
  Pt3 Pt 0.30224 0.30224 0.00000 1.00000
  Pt4 Pt 0.57657 0.07657 0.50000 1.00000
  Pt5 Pt 0.07657 0.57657 0.50000 1.00000
  Pt6 Pt 0.92343 0.42343 0.50000 1.00000
  Pt7 Pt 0.42343 0.92343 0.50000 1.00000
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