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TlP

Alexandria ALEX

Alex-ID: agm005492970 · Space group: Pnma (#62)

Basic Information

Formula
TlP
Alex-ID
agm005492970
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
266.69
ų
Cell a
4.3634
Å
Cell b
7.2148
Å
Cell c
8.4714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlP
Tl
4.00 · 50.0%
P
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3380
eV/atom
Formation energy
0.3236
eV/atom
Corrected total energy
-28.5159
eV
Raw total energy
-28.5159
eV

Electronic Structure

Indirect band gap
0.0788
eV
Direct band gap
0.3096
eV
DOS at Fermi level
0.2786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1696_spg62

Decomposition

TlP5 Tl

Computed at

2023-03-19 03:22:53.295599

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: agm005492970).

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 agm005492970
data_agm005492970
_cell_length_a     4.36342
_cell_length_b     7.21475
_cell_length_c     8.47138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.68721
_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 0.75000 0.41025 0.17507 1.00000
  Tl2 Tl 0.25000 0.91025 0.32493 1.00000
  Tl3 Tl 0.75000 0.08975 0.67507 1.00000
  Tl4 Tl 0.25000 0.58975 0.82493 1.00000
  P1 P 0.75000 0.11731 0.35136 1.00000
  P2 P 0.25000 0.61731 0.14864 1.00000
  P3 P 0.75000 0.38269 0.85136 1.00000
  P4 P 0.25000 0.88269 0.64864 1.00000
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