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Tl3P

Alexandria ALEX

Alex-ID: agm071004591 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Tl3P
Alex-ID
agm071004591
Elements
2
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,057.86
ų
Cell a
10.1892
Å
Cell b
10.1892
Å
Cell c
10.1892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3P
Tl
24.00 · 75.0%
P
8.00 · 25.0%

Energy & Stability

Energy above hull
0.2582
eV/atom
Formation energy
0.2510
eV/atom
Corrected total energy
-92.0391
eV
Raw total energy
-92.0391
eV

Electronic Structure

Indirect band gap
0.0408
eV
Direct band gap
0.0408
eV
DOS at Fermi level
24.0692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5248_spg212

Decomposition

TlP5 Tl

Computed at

2024-08-07 06:16:29.569242

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: agm071004591).

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 agm071004591
data_agm071004591
_cell_length_a     10.18925
_cell_length_b     10.18925
_cell_length_c     10.18925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1057.85603
_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 0.12500 0.40803 0.84197 1.00000
  Tl2 Tl 0.37500 0.59197 0.34197 1.00000
  Tl3 Tl 0.87500 0.90803 0.65803 1.00000
  Tl4 Tl 0.62500 0.09197 0.15803 1.00000
  Tl5 Tl 0.84197 0.12500 0.40803 1.00000
  Tl6 Tl 0.34197 0.37500 0.59197 1.00000
  Tl7 Tl 0.65803 0.87500 0.90803 1.00000
  Tl8 Tl 0.15803 0.62500 0.09197 1.00000
  Tl9 Tl 0.40803 0.84197 0.12500 1.00000
  Tl10 Tl 0.59197 0.34197 0.37500 1.00000
  Tl11 Tl 0.90803 0.65803 0.87500 1.00000
  Tl12 Tl 0.09197 0.15803 0.62500 1.00000
  Tl13 Tl 0.12500 0.74218 0.50782 1.00000
  Tl14 Tl 0.37500 0.25782 0.00782 1.00000
  Tl15 Tl 0.87500 0.24218 0.99218 1.00000
  Tl16 Tl 0.62500 0.75782 0.49218 1.00000
  Tl17 Tl 0.50782 0.12500 0.74218 1.00000
  Tl18 Tl 0.00782 0.37500 0.25782 1.00000
  Tl19 Tl 0.99218 0.87500 0.24218 1.00000
  Tl20 Tl 0.49218 0.62500 0.75782 1.00000
  Tl21 Tl 0.74218 0.50782 0.12500 1.00000
  Tl22 Tl 0.25782 0.00782 0.37500 1.00000
  Tl23 Tl 0.24218 0.99218 0.87500 1.00000
  Tl24 Tl 0.75782 0.49218 0.62500 1.00000
  P1 P 0.06472 0.06472 0.06472 1.00000
  P2 P 0.43528 0.93528 0.56472 1.00000
  P3 P 0.93528 0.56472 0.43528 1.00000
  P4 P 0.56472 0.43528 0.93528 1.00000
  P5 P 0.31472 0.81472 0.68528 1.00000
  P6 P 0.18528 0.18528 0.18528 1.00000
  P7 P 0.81472 0.68528 0.31472 1.00000
  P8 P 0.68528 0.31472 0.81472 1.00000
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