MnFe(PO4)2

Alexandria ALEX

Alex-ID: agm005268726 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

MnFe(PO4)2

Alex-ID

agm005268726

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

291.72

Å³

Cell a

4.8990

Cell b

6.0025

Cell c

9.9203

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnFe(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0120

eV/atom

Formation energy

-2.4153

eV/atom

Corrected total energy

-194.2029

Raw total energy

-174.1385

Electronic Structure

Indirect band gap

0.7813

Direct band gap

0.7813

DOS at Fermi level

-0.0349

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

ABC2D8_60_spg11

Decomposition

FePO4 MnPO4

Computed at

2023-05-10 03:01:29.230639

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: agm005268726).

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 agm005268726
data_agm005268726
_cell_length_a     4.89898
_cell_length_b     6.00250
_cell_length_c     9.92034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.71857
_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 0.57396 0.00000 0.53798 1.00000
  Mn2 Mn 0.07396 0.50000 0.46202 1.00000
  Fe1 Fe 0.95810 0.00000 0.02561 1.00000
  Fe2 Fe 0.45810 0.50000 0.97439 1.00000
  P1 P 0.58902 0.50000 0.64955 1.00000
  P2 P 0.08902 0.00000 0.35045 1.00000
  P3 P 0.90836 0.50000 0.15191 1.00000
  P4 P 0.40836 0.00000 0.84809 1.00000
  O1 O 0.34647 0.00000 0.69631 1.00000
  O2 O 0.27790 0.50000 0.62554 1.00000
  O3 O 0.73492 0.70125 0.58040 1.00000
  O4 O 0.73492 0.29875 0.58040 1.00000
  O5 O 0.23492 0.20125 0.41960 1.00000
  O6 O 0.23492 0.79875 0.41960 1.00000
  O7 O 0.77790 0.00000 0.37446 1.00000
  O8 O 0.84647 0.50000 0.30369 1.00000
  O9 O 0.13789 0.00000 0.19770 1.00000
  O10 O 0.21617 0.50000 0.12805 1.00000
  O11 O 0.76134 0.70015 0.07856 1.00000
  O12 O 0.76134 0.29985 0.07856 1.00000
  O13 O 0.26134 0.20015 0.92144 1.00000
  O14 O 0.26134 0.79985 0.92144 1.00000
  O15 O 0.71617 0.00000 0.87195 1.00000
  O16 O 0.63789 0.50000 0.80230 1.00000

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