Th4P5O23

Alexandria ALEX

Alex-ID: agm005256286 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Th4P5O23

Alex-ID

agm005256286

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

524.49

Å³

Cell a

6.8134

Cell b

7.2105

Cell c

11.5322

α angle

106.29

β angle

104.60

γ angle

90.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th4P5O23

4.00 · 12.5%

5.00 · 15.6%

23.00 · 71.9%

Energy & Stability

Energy above hull

0.0336

eV/atom

Formation energy

-3.1740

eV/atom

Corrected total energy

-272.3469

Raw total energy

-256.1943

Electronic Structure

Indirect band gap

1.0885

Direct band gap

1.0894

DOS at Fermi level

-0.0407

Total magnetisation

1.0034

μB

Additional Information

Prototype ID

A4B5C23_0_spg1

Decomposition

ThPO5 ThP2O7 O2

Computed at

2024-10-13 13:36:11

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: agm005256286).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005256286
data_agm005256286
_cell_length_a     6.81342
_cell_length_b     7.21046
_cell_length_c     11.53218
_cell_angle_alpha  106.29241
_cell_angle_beta   104.60442
_cell_angle_gamma  90.26524
_cell_volume       524.49472
_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 0.98281 0.81124 0.70882 1.00000
  Th2 Th 0.29573 0.63729 0.29191 1.00000
  Th3 Th 0.67026 0.32286 0.70858 1.00000
  Th4 Th 0.97313 0.12064 0.26600 1.00000
  P1 P 0.09987 0.27759 0.62964 1.00000
  P2 P 0.49119 0.79709 0.64668 1.00000
  P3 P 0.47924 0.16264 0.35221 1.00000
  P4 P 0.86163 0.66109 0.35845 1.00000
  P5 P 0.00308 0.69800 0.00782 1.00000
  O1 O 0.04234 0.78290 0.90619 1.00000
  O2 O 0.99860 0.13280 0.68216 1.00000
  O3 O 0.99020 0.46634 0.67385 1.00000
  O4 O 0.05448 0.21168 0.48722 1.00000
  O5 O 0.32011 0.81405 0.71263 1.00000
  O6 O 0.32930 0.30969 0.69103 1.00000
  O7 O 0.32663 0.97708 0.30544 1.00000
  O8 O 0.33953 0.32253 0.31985 1.00000
  O9 O 0.40089 0.75546 0.50465 1.00000
  O10 O 0.64613 0.50093 0.89806 1.00000
  O11 O 0.57151 0.21316 0.49456 1.00000
  O12 O 0.63607 0.63785 0.67305 1.00000
  O13 O 0.64468 0.98233 0.70119 1.00000
  O14 O 0.63340 0.63745 0.29196 1.00000
  O15 O 0.64490 0.13334 0.28228 1.00000
  O16 O 0.86998 0.48596 0.93543 1.00000
  O17 O 0.89155 0.83248 0.09045 1.00000
  O18 O 0.88793 0.71497 0.50126 1.00000
  O19 O 0.97497 0.47709 0.31631 1.00000
  O20 O 0.98505 0.81555 0.32905 1.00000
  O21 O 0.19390 0.62831 0.08220 1.00000
  O22 O 0.83070 0.20294 0.07277 1.00000
  O23 O 0.03342 0.21196 0.09050 1.00000

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