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Tl8P

Alexandria ALEX

Alex-ID: agm005504171 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl8P
Alex-ID
agm005504171
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
265.41
ų
Cell a
7.6072
Å
Cell b
7.6072
Å
Cell c
7.6072
Å
α angle
96.68
°
β angle
96.68
°
γ angle
140.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8P
Tl
8.00 · 88.9%
P
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
0.1081
eV/atom
Corrected total energy
-23.3673
eV
Raw total energy
-23.3673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

TlP5 Tl

Computed at

2023-03-19 14:48:15.014540

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: agm005504171).

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 agm005504171
data_agm005504171
_cell_length_a     7.60723
_cell_length_b     7.60723
_cell_length_c     7.60723
_cell_angle_alpha  96.68311
_cell_angle_beta   96.68311
_cell_angle_gamma  140.10704
_cell_volume       265.40612
_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 0.34116 0.65884 0.00000 1.00000
  Tl2 Tl 0.65884 0.34116 0.00000 1.00000
  Tl3 Tl 0.00000 0.31223 0.31223 1.00000
  Tl4 Tl 0.65884 0.65884 0.31768 1.00000
  Tl5 Tl 0.31223 0.00000 0.31223 1.00000
  Tl6 Tl 0.34116 0.34116 0.68232 1.00000
  Tl7 Tl 0.00000 0.68777 0.68777 1.00000
  Tl8 Tl 0.68777 0.00000 0.68777 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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