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Tl3As2P

Alexandria ALEX

Alex-ID: agm005696689 · Space group: P-1 (#2)

Basic Information

Formula
Tl3As2P
Alex-ID
agm005696689
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
337.32
ų
Cell a
9.6524
Å
Cell b
6.5361
Å
Cell c
9.8087
Å
α angle
81.90
°
β angle
43.88
°
γ angle
108.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3As2P
Tl
6.00 · 50.0%
As
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
0.1563
eV/atom
Corrected total energy
-41.7397
eV
Raw total energy
-41.7397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.6274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2885_spg2

Decomposition

Tl TlAs TlP5

Computed at

2023-08-24 10:54:23.902387

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: agm005696689).

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 agm005696689
data_agm005696689
_cell_length_a     9.65237
_cell_length_b     6.53612
_cell_length_c     9.80872
_cell_angle_alpha  81.89665
_cell_angle_beta   43.87867
_cell_angle_gamma  108.37454
_cell_volume       337.32321
_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 0.56656 0.32788 0.56734 1.00000
  Tl2 Tl 0.06583 0.01139 0.25816 1.00000
  Tl3 Tl 0.43344 0.67212 0.43266 1.00000
  Tl4 Tl 0.93417 0.98861 0.74184 1.00000
  Tl5 Tl 0.44600 0.68793 0.83355 1.00000
  Tl6 Tl 0.55400 0.31207 0.16645 1.00000
  As1 As 0.80497 0.46580 0.66770 1.00000
  As2 As 0.88729 0.28140 0.14970 1.00000
  As3 As 0.11271 0.71860 0.85030 1.00000
  As4 As 0.19503 0.53420 0.33230 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
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