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Mn2FeCoP2

Alexandria ALEX

Alex-ID: agm005240132 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Mn2FeCoP2
Alex-ID
agm005240132
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
135.07
ų
Cell a
3.4977
Å
Cell b
5.8008
Å
Cell c
6.6574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2FeCoP2
Mn
4.00 · 33.3%
Fe
2.00 · 16.7%
Co
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.5896
eV/atom
Corrected total energy
-96.5657
eV
Raw total energy
-96.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
11.2576
Total magnetisation
11.3303
μB

Additional Information

Prototype ID

ABC2D2_38_spg6

Decomposition

Mn3FeCo2P3 MnFeP

Computed at

2022-12-12 10:04:01.245223

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: agm005240132).

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 agm005240132
data_agm005240132
_cell_length_a     3.49768
_cell_length_b     5.80077
_cell_length_c     6.65737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.07288
_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 0.52801 0.57893 1.00000
  Mn2 Mn 0.50000 0.02801 0.42107 1.00000
  Mn3 Mn 0.00000 0.47080 0.92047 1.00000
  Mn4 Mn 0.00000 0.97080 0.07953 1.00000
  Fe1 Fe 0.00000 0.35478 0.31192 1.00000
  Fe2 Fe 0.00000 0.85478 0.68808 1.00000
  Co1 Co 0.50000 0.64761 0.18395 1.00000
  Co2 Co 0.50000 0.14761 0.81605 1.00000
  P1 P 0.50000 0.26716 0.12725 1.00000
  P2 P 0.50000 0.76716 0.87275 1.00000
  P3 P 0.00000 0.73165 0.37653 1.00000
  P4 P 0.00000 0.23165 0.62347 1.00000
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