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Th(PO3)4

Alexandria ALEX

Alex-ID: agm012885679 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Th(PO3)4
Alex-ID
agm012885679
Elements
3
Sites
34
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
483.53
ų
Cell a
8.9543
Å
Cell b
8.9543
Å
Cell c
8.9543
Å
α angle
122.89
°
β angle
122.89
°
γ angle
85.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(PO3)4
Th
2.00 · 5.9%
P
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.9894
eV/atom
Corrected total energy
-278.7593
eV
Raw total energy
-261.9043
eV

Electronic Structure

Indirect band gap
5.2499
eV
Direct band gap
5.2517
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_69_spg12

Decomposition

Th(PO3)4

Computed at

2024-12-05 15:27:05

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: agm012885679).

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 agm012885679
data_agm012885679
_cell_length_a     8.95434
_cell_length_b     8.95434
_cell_length_c     8.95434
_cell_angle_alpha  122.89130
_cell_angle_beta   122.89130
_cell_angle_gamma  85.06107
_cell_volume       483.52796
_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
  Th1 Th 0.28112 0.28112 0.00000 1.00000
  Th2 Th 0.71888 0.71888 0.00000 1.00000
  P1 P 0.75666 0.22823 0.75665 1.00000
  P2 P 0.47158 0.00000 0.24335 1.00000
  P3 P 0.22823 0.47158 0.47157 1.00000
  P4 P 0.24334 0.77177 0.24335 1.00000
  P5 P 1.00000 0.24334 0.47157 1.00000
  P6 P 0.00000 0.75666 0.52843 1.00000
  P7 P 0.52842 1.00000 0.75665 1.00000
  P8 P 0.77177 0.52842 0.52843 1.00000
  O1 O 0.30932 0.93227 0.24158 1.00000
  O2 O 0.53090 0.83906 0.13135 1.00000
  O3 O 0.69068 0.06773 0.75842 1.00000
  O4 O 0.93227 0.69068 0.62295 1.00000
  O5 O 0.95613 0.24630 0.84154 1.00000
  O6 O 0.88541 0.04387 0.29016 1.00000
  O7 O 0.86179 0.36179 0.50000 1.00000
  O8 O 0.40475 0.11459 0.15846 1.00000
  O9 O 0.11459 0.95613 0.70984 1.00000
  O10 O 0.46910 0.16094 0.86865 1.00000
  O11 O 0.06773 0.30932 0.37705 1.00000
  O12 O 0.16094 0.29228 0.69183 1.00000
  O13 O 0.04387 0.75370 0.15846 1.00000
  O14 O 0.13821 0.63821 0.50000 1.00000
  O15 O 0.39955 0.53090 0.69183 1.00000
  O16 O 0.36179 0.86179 0.50000 1.00000
  O17 O 0.83906 0.70772 0.30817 1.00000
  O18 O 0.29228 0.60045 0.13135 1.00000
  O19 O 0.63821 0.13821 0.50000 1.00000
  O20 O 0.75370 0.59525 0.70984 1.00000
  O21 O 0.70772 0.39955 0.86865 1.00000
  O22 O 0.24630 0.40475 0.29016 1.00000
  O23 O 0.59525 0.88541 0.84154 1.00000
  O24 O 0.60045 0.46910 0.30817 1.00000
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