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MnFeP

Alexandria ALEX

Alex-ID: agm062831815 · Space group: Pmc2_1 (#26)

Basic Information

Formula
MnFeP
Alex-ID
agm062831815
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
136.18
ų
Cell a
3.5123
Å
Cell b
5.7151
Å
Cell c
6.7840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFeP
Mn
4.00 · 33.3%
Fe
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.4676
eV/atom
Corrected total energy
-97.7800
eV
Raw total energy
-97.7800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
13.2733
Total magnetisation
13.3791
μB

Additional Information

Prototype ID

ABC_10791_spg14

Decomposition

MnFeP

Computed at

2024-11-30 05:27:42.448141

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: agm062831815).

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 agm062831815
data_agm062831815
_cell_length_a     3.51229
_cell_length_b     5.71511
_cell_length_c     6.78399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.17616
_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 0.97279 0.07777 1.00000
  Mn2 Mn 0.50000 0.47279 0.92223 1.00000
  Mn3 Mn 0.00000 0.15895 0.81058 1.00000
  Mn4 Mn 0.00000 0.65895 0.18942 1.00000
  Fe1 Fe 0.00000 0.03748 0.42168 1.00000
  Fe2 Fe 0.50000 0.36447 0.31027 1.00000
  Fe3 Fe 0.00000 0.53748 0.57832 1.00000
  Fe4 Fe 0.50000 0.86447 0.68973 1.00000
  P1 P 0.50000 0.24791 0.61312 1.00000
  P2 P 0.00000 0.26399 0.13104 1.00000
  P3 P 0.50000 0.74791 0.38688 1.00000
  P4 P 0.00000 0.76399 0.86896 1.00000
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