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Sb(PO3)2

Alexandria ALEX

Alex-ID: agm005658561 · Space group: Cmcm (#63)

Basic Information

Formula
Sb(PO3)2
Alex-ID
agm005658561
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.61
ų
Cell a
5.0805
Å
Cell b
7.1819
Å
Cell c
7.1818
Å
α angle
78.32
°
β angle
89.63
°
γ angle
89.63
°

Composition

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

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-2.2802
eV/atom
Corrected total energy
-130.4269
eV
Raw total energy
-121.9994
eV

Electronic Structure

Indirect band gap
0.8241
eV
Direct band gap
0.8835
eV
DOS at Fermi level
-0.1000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1512_spg63

Decomposition

Sb(PO3)3 Sb

Computed at

2023-07-09 02:52:30.108573

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: agm005658561).

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 agm005658561
data_agm005658561
_cell_length_a     5.08053
_cell_length_b     7.18194
_cell_length_c     7.18175
_cell_angle_alpha  78.32098
_cell_angle_beta   89.63210
_cell_angle_gamma  89.63298
_cell_volume       256.61430
_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
  Sb1 Sb 0.25000 0.08663 0.91338 1.00000
  Sb2 Sb 0.75000 0.91337 0.08662 1.00000
  P1 P 0.25373 0.61055 0.78446 1.00000
  P2 P 0.24627 0.21554 0.38945 1.00000
  P3 P 0.74627 0.38945 0.21554 1.00000
  P4 P 0.75373 0.78446 0.61055 1.00000
  O1 O 0.50803 0.63792 0.64413 1.00000
  O2 O 0.99197 0.35587 0.36208 1.00000
  O3 O 0.49197 0.36208 0.35587 1.00000
  O4 O 0.00803 0.64413 0.63792 1.00000
  O5 O 0.74929 0.88096 0.40412 1.00000
  O6 O 0.75072 0.59588 0.11904 1.00000
  O7 O 0.25071 0.11904 0.59588 1.00000
  O8 O 0.24928 0.40412 0.88096 1.00000
  O9 O 0.25139 0.75445 0.90908 1.00000
  O10 O 0.24860 0.09093 0.24554 1.00000
  O11 O 0.74861 0.24555 0.09092 1.00000
  O12 O 0.75140 0.90907 0.75446 1.00000
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