MnSb3(PO4)4

Alexandria ALEX

Alex-ID: agm005254138 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

MnSb3(PO4)4

Alex-ID

agm005254138

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

331.09

Å³

Cell a

6.7264

Cell b

4.8919

Cell c

10.0716

α angle

87.49

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnSb3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0916

eV/atom

Formation energy

-2.3036

eV/atom

Corrected total energy

-177.7938

Raw total energy

-164.8763

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1176

DOS at Fermi level

6.6946

Total magnetisation

4.4381

μB

Additional Information

Prototype ID

AB3C4D16_3_spg6

Decomposition

SbPO5 SbPO4 Mn2P2O7

Computed at

2023-05-09 22:57:23.821587

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: agm005254138).

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 agm005254138
data_agm005254138
_cell_length_a     6.72639
_cell_length_b     4.89188
_cell_length_c     10.07162
_cell_angle_alpha  87.49499
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.08661
_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
  Mn1 Mn 0.50000 0.90146 0.72037 1.00000
  Sb1 Sb 0.00000 0.10440 0.28817 1.00000
  Sb2 Sb 0.00000 0.39322 0.79566 1.00000
  Sb3 Sb 0.50000 0.59715 0.19902 1.00000
  P1 P 0.50000 0.14329 0.40299 1.00000
  P2 P 0.50000 0.33872 0.90556 1.00000
  P3 P 0.00000 0.68163 0.08719 1.00000
  P4 P 0.00000 0.83874 0.60423 1.00000
  O1 O 0.50000 0.16301 0.55217 1.00000
  O2 O 0.67719 0.30477 0.32933 1.00000
  O3 O 0.32281 0.30477 0.32933 1.00000
  O4 O 0.00000 0.15170 0.62434 1.00000
  O5 O 0.00000 0.36769 0.10567 1.00000
  O6 O 0.68111 0.20727 0.83113 1.00000
  O7 O 0.31889 0.20727 0.83113 1.00000
  O8 O 0.50000 0.25208 0.05519 1.00000
  O9 O 0.00000 0.75306 0.93772 1.00000
  O10 O 0.17729 0.81597 0.16506 1.00000
  O11 O 0.82271 0.81597 0.16506 1.00000
  O12 O 0.50000 0.65039 0.88924 1.00000
  O13 O 0.50000 0.83875 0.36989 1.00000
  O14 O 0.18044 0.69082 0.67798 1.00000
  O15 O 0.81956 0.69082 0.67798 1.00000
  O16 O 0.00000 0.78703 0.45558 1.00000

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