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Tl(PO3)3

Alexandria ALEX

Alex-ID: agm005997979 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Tl(PO3)3
Alex-ID
agm005997979
Elements
3
Sites
26
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
347.90
ų
Cell a
6.9904
Å
Cell b
6.9904
Å
Cell c
7.1223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(PO3)3
Tl
2.00 · 7.7%
P
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-2.3096
eV/atom
Corrected total energy
-186.4890
eV
Raw total energy
-173.8478
eV

Electronic Structure

Indirect band gap
1.9761
eV
Direct band gap
2.1009
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_268_spg20

Decomposition

Tl(PO3)3

Computed at

2023-08-10 06:23:04.940213

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: agm005997979).

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 agm005997979
data_agm005997979
_cell_length_a     6.99042
_cell_length_b     6.99042
_cell_length_c     7.12227
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  91.61630
_cell_volume       347.89797
_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 0.70909 0.70909 1.00000 1.00000
  Tl2 Tl 0.29091 0.29091 0.50000 1.00000
  P1 P 0.20439 0.78719 0.03976 1.00000
  P2 P 0.79561 0.21281 0.53976 1.00000
  P3 P 0.78719 0.20439 0.96024 1.00000
  P4 P 0.21281 0.79561 0.46024 1.00000
  P5 P 0.21342 0.21342 1.00000 1.00000
  P6 P 0.78658 0.78658 0.50000 1.00000
  O1 O 0.22878 0.99119 0.94132 1.00000
  O2 O 0.77122 0.00881 0.44132 1.00000
  O3 O 0.99119 0.22878 0.05868 1.00000
  O4 O 0.00881 0.77122 0.55868 1.00000
  O5 O 0.25813 0.32229 0.82285 1.00000
  O6 O 0.74187 0.67771 0.32285 1.00000
  O7 O 0.32229 0.25813 0.17715 1.00000
  O8 O 0.67771 0.74187 0.67715 1.00000
  O9 O 0.31646 0.61148 0.47085 1.00000
  O10 O 0.68354 0.38852 0.97085 1.00000
  O11 O 0.61148 0.31646 0.52915 1.00000
  O12 O 0.38852 0.68354 0.02915 1.00000
  O13 O 0.31736 0.96979 0.53953 1.00000
  O14 O 0.68264 0.03021 0.03953 1.00000
  O15 O 0.96979 0.31736 0.46047 1.00000
  O16 O 0.03021 0.68264 0.96047 1.00000
  O17 O 0.15176 0.84824 0.25000 1.00000
  O18 O 0.84824 0.15176 0.75000 1.00000
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