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Tl2P3H2

Alexandria ALEX

Alex-ID: agm006246776 · Space group: P2_1 (#4)

Basic Information

Formula
Tl2P3H2
Alex-ID
agm006246776
Elements
3
Sites
14
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
317.35
ų
Cell a
12.2019
Å
Cell b
4.2769
Å
Cell c
6.1809
Å
α angle
79.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2P3H2
Tl
4.00 · 28.6%
P
6.00 · 42.9%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
0.1066
eV/atom
Corrected total energy
-53.3907
eV
Raw total energy
-53.3907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2657_spg4

Decomposition

TlP5 PH3 Tl

Computed at

2024-02-20 21:43:33

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: agm006246776).

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 agm006246776
data_agm006246776
_cell_length_a     12.20190
_cell_length_b     4.27693
_cell_length_c     6.18094
_cell_angle_alpha  79.68932
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.35411
_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 0.84852 0.05572 0.68404 1.00000
  Tl2 Tl 0.34852 0.94428 0.31596 1.00000
  Tl3 Tl 0.19236 0.30509 0.97269 1.00000
  Tl4 Tl 0.69236 0.69491 0.02731 1.00000
  P1 P 0.54543 0.18647 0.10649 1.00000
  P2 P 0.04543 0.81353 0.89351 1.00000
  P3 P 0.33857 0.36619 0.62234 1.00000
  P4 P 0.83857 0.63381 0.37766 1.00000
  P5 P 0.99217 0.80308 0.22875 1.00000
  P6 P 0.49217 0.19692 0.77125 1.00000
  H1 H 0.07803 0.65213 0.36653 1.00000
  H2 H 0.57803 0.34787 0.63347 1.00000
  H3 H 0.00491 0.11940 0.27254 1.00000
  H4 H 0.50491 0.88060 0.72746 1.00000
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