Navigation

HEAS Data Platform · Materials Science Database

MnFeSe4

Alexandria ALEX

Alex-ID: agm005757059 · Space group: C2/m (#12)

Basic Information

Formula
MnFeSe4
Alex-ID
agm005757059
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.03
ų
Cell a
3.3854
Å
Cell b
5.8705
Å
Cell c
13.3879
Å
α angle
88.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFeSe4
Mn
2.00 · 16.7%
Fe
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.3483
eV/atom
Corrected total energy
-67.3689
eV
Raw total energy
-67.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.3139
Total magnetisation
8.4416
μB

Additional Information

Prototype ID

ABC4_1131_spg12

Decomposition

MnSe2 FeSe2

Computed at

2023-07-30 09:42:34.194712

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: agm005757059).

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 agm005757059
data_agm005757059
_cell_length_a     3.38542
_cell_length_b     5.87053
_cell_length_c     13.38790
_cell_angle_alpha  88.92921
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.02723
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.49999 0.16709 0.39214 1.00000
  Se2 Se 0.99999 0.33291 0.10786 1.00000
  Se3 Se 0.50001 0.83291 0.60786 1.00000
  Se4 Se 0.00001 0.66709 0.89214 1.00000
  Se5 Se 0.00001 0.67472 0.39050 1.00000
  Se6 Se 0.50001 0.82528 0.10950 1.00000
  Se7 Se 0.99999 0.32528 0.60950 1.00000
  Se8 Se 0.49999 0.17472 0.89050 1.00000
Get direct link