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Tl(PO3)2

Alexandria ALEX

Alex-ID: agm005676880 · Space group: C2/c (#15)

Basic Information

Formula
Tl(PO3)2
Alex-ID
agm005676880
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.42
ų
Cell a
4.9057
Å
Cell b
7.5332
Å
Cell c
7.5332
Å
α angle
87.66
°
β angle
81.62
°
γ angle
81.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(PO3)2
Tl
2.00 · 11.1%
P
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-2.2372
eV/atom
Corrected total energy
-126.1410
eV
Raw total energy
-117.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
5.1454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_559_spg15

Decomposition

Tl(PO3)3 TlPO3

Computed at

2023-07-09 02:38:45.400273

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: agm005676880).

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 agm005676880
data_agm005676880
_cell_length_a     4.90567
_cell_length_b     7.53317
_cell_length_c     7.53317
_cell_angle_alpha  87.65704
_cell_angle_beta   81.61593
_cell_angle_gamma  81.61594
_cell_volume       272.41693
_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 0.25000 0.14101 0.85899 1.00000
  Tl2 Tl 0.75000 0.85899 0.14101 1.00000
  P1 P 0.25062 0.63610 0.79908 1.00000
  P2 P 0.24938 0.20092 0.36390 1.00000
  P3 P 0.74938 0.36390 0.20092 1.00000
  P4 P 0.75062 0.79908 0.63610 1.00000
  O1 O 0.48814 0.69104 0.64125 1.00000
  O2 O 0.01186 0.35875 0.30896 1.00000
  O3 O 0.51186 0.30896 0.35875 1.00000
  O4 O 0.98814 0.64125 0.69104 1.00000
  O5 O 0.82869 0.85925 0.44653 1.00000
  O6 O 0.67131 0.55347 0.14075 1.00000
  O7 O 0.17131 0.14075 0.55347 1.00000
  O8 O 0.32869 0.44653 0.85925 1.00000
  O9 O 0.19527 0.78212 0.93915 1.00000
  O10 O 0.30473 0.06085 0.21788 1.00000
  O11 O 0.80473 0.21788 0.06085 1.00000
  O12 O 0.69527 0.93915 0.78212 1.00000
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