Mn3(PO4)2

Alexandria ALEX

Alex-ID: agm005287783 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Mn3(PO4)2

Alex-ID

agm005287783

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

326.83

Å³

Cell a

6.7792

Cell b

5.3166

Cell c

10.1338

α angle

63.48

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn3(PO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0065

eV/atom

Formation energy

-2.5423

eV/atom

Corrected total energy

-222.0880

Raw total energy

-200.7662

Electronic Structure

Indirect band gap

3.0294

Direct band gap

3.2296

DOS at Fermi level

0.0000

Total magnetisation

30.0000

μB

Additional Information

Prototype ID

A2B3C8_271_spg14

Decomposition

Mn3(PO4)2

Computed at

2022-12-12 23:52:47.493448

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: agm005287783).

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 agm005287783
data_agm005287783
_cell_length_a     6.77918
_cell_length_b     5.31661
_cell_length_c     10.13377
_cell_angle_alpha  63.48473
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.82612
_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 0.65753 0.78635 0.12823 1.00000
  Mn2 Mn 0.34247 0.21365 0.87177 1.00000
  Mn3 Mn 0.84247 0.78635 0.62823 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.15753 0.21365 0.37177 1.00000
  Mn6 Mn 0.00000 0.50000 0.00000 1.00000
  P1 P 0.83241 0.15716 0.80775 1.00000
  P2 P 0.66759 0.15716 0.30775 1.00000
  P3 P 0.16759 0.84284 0.19225 1.00000
  P4 P 0.33241 0.84284 0.69225 1.00000
  O1 O 0.87180 0.85986 0.81741 1.00000
  O2 O 0.62820 0.85986 0.31741 1.00000
  O3 O 0.48749 0.26448 0.36326 1.00000
  O4 O 0.28986 0.63021 0.85469 1.00000
  O5 O 0.71014 0.36979 0.14531 1.00000
  O6 O 0.34429 0.86947 0.08847 1.00000
  O7 O 0.12820 0.14014 0.18259 1.00000
  O8 O 0.37180 0.14014 0.68259 1.00000
  O9 O 0.65571 0.13053 0.91153 1.00000
  O10 O 0.21014 0.63021 0.35469 1.00000
  O11 O 0.78986 0.36979 0.64531 1.00000
  O12 O 0.51251 0.73552 0.63674 1.00000
  O13 O 0.01251 0.26448 0.86326 1.00000
  O14 O 0.98749 0.73552 0.13674 1.00000
  O15 O 0.84429 0.13053 0.41153 1.00000
  O16 O 0.15571 0.86947 0.58847 1.00000

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