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TlP

Alexandria ALEX

Alex-ID: agm005509766 · Space group: P-3m1 (#164)

Basic Information

Formula
TlP
Alex-ID
agm005509766
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
304.62
ų
Cell a
5.3060
Å
Cell b
5.3060
Å
Cell c
12.4938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlP
P
6.00 · 50.0%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2801
eV/atom
Formation energy
0.2657
eV/atom
Corrected total energy
-43.4690
eV
Raw total energy
-43.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1547_spg164

Decomposition

TlP5 Tl

Computed at

2023-04-25 17:57:21

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: agm005509766).

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 agm005509766
data_agm005509766
_cell_length_a     5.30601
_cell_length_b     5.30601
_cell_length_c     12.49377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.62095
_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
  P1 P 0.00000 0.00000 0.08236 1.00000
  P2 P 0.00000 0.00000 0.91764 1.00000
  P3 P 0.33333 0.66667 0.29461 1.00000
  P4 P 0.33333 0.66667 0.12671 1.00000
  P5 P 0.66667 0.33333 0.87329 1.00000
  P6 P 0.66667 0.33333 0.70539 1.00000
  Tl1 Tl 0.00000 0.00000 0.33787 1.00000
  Tl2 Tl 0.00000 0.00000 0.66213 1.00000
  Tl3 Tl 0.33333 0.66667 0.56387 1.00000
  Tl4 Tl 0.33333 0.66667 0.85530 1.00000
  Tl5 Tl 0.66667 0.33333 0.14470 1.00000
  Tl6 Tl 0.66667 0.33333 0.43613 1.00000
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