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MnFe(PO4)2

Alexandria ALEX

Alex-ID: agm003229983 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
MnFe(PO4)2
Alex-ID
agm003229983
Elements
4
Sites
24
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
289.12
ų
Cell a
4.8930
Å
Cell b
9.9047
Å
Cell c
5.9657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe(PO4)2
Mn
2.00 · 8.3%
Fe
2.00 · 8.3%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-2.4141
eV/atom
Corrected total energy
-194.1729
eV
Raw total energy
-174.1086
eV

Electronic Structure

Indirect band gap
0.9043
eV
Direct band gap
0.9473
eV
DOS at Fermi level
-0.0217
Total magnetisation
17.9928
μB

Additional Information

Prototype ID

ABC2D8_60_spg11

Decomposition

FePO4 MnPO4

Computed at

2021-12-11 11:51:12.417976

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: agm003229983).

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 agm003229983
data_agm003229983
_cell_length_a     4.89301
_cell_length_b     9.90474
_cell_length_c     5.96566
_cell_angle_alpha  90.00007
_cell_angle_beta   90.00036
_cell_angle_gamma  90.00106
_cell_volume       289.11995
_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 0.07523 0.71615 0.75000 1.00000
  Mn2 Mn 0.42478 0.21614 0.75001 1.00000
  Fe1 Fe 0.94847 0.27824 0.25001 1.00000
  Fe2 Fe 0.55153 0.77825 0.25000 1.00000
  P1 P 0.39985 0.09629 0.25000 1.00000
  P2 P 0.10013 0.59629 0.25000 1.00000
  P3 P 0.90761 0.40140 0.75000 1.00000
  P4 P 0.59240 0.90140 0.75000 1.00000
  O1 O 0.64155 0.05537 0.75000 1.00000
  O2 O 0.85845 0.55537 0.75000 1.00000
  O3 O 0.70587 0.12357 0.25000 1.00000
  O4 O 0.79412 0.62357 0.25000 1.00000
  O5 O 0.22092 0.37906 0.75000 1.00000
  O6 O 0.27908 0.87906 0.75000 1.00000
  O7 O 0.15942 0.44522 0.25000 1.00000
  O8 O 0.34058 0.94522 0.25000 1.00000
  O9 O 0.24819 0.16985 0.05029 1.00000
  O10 O 0.24820 0.16985 0.44972 1.00000
  O11 O 0.25181 0.66986 0.05029 1.00000
  O12 O 0.25180 0.66986 0.44971 1.00000
  O13 O 0.76519 0.33234 0.54554 1.00000
  O14 O 0.76519 0.33234 0.95445 1.00000
  O15 O 0.73481 0.83234 0.54554 1.00000
  O16 O 0.73481 0.83234 0.95446 1.00000
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