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MnFe9O10

Alexandria ALEX

Alex-ID: agm008316072 · Space group: P-1 (#2)

Basic Information

Formula
MnFe9O10
Alex-ID
agm008316072
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.95
ų
Cell a
5.4068
Å
Cell b
6.2174
Å
Cell c
7.0068
Å
α angle
76.98
°
β angle
74.33
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe9O10
Mn
1.00 · 5.0%
Fe
9.00 · 45.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.6927
eV/atom
Corrected total energy
-168.7706
eV
Raw total energy
-135.4699
eV

Electronic Structure

Indirect band gap
0.8997
eV
Direct band gap
1.1101
eV
DOS at Fermi level
-0.0118
Total magnetisation
40.9976
μB

Additional Information

Prototype ID

AB9C10_10_spg2

Decomposition

MnFe10O11 MnO

Computed at

2024-11-08 03:39:28.412003

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: agm008316072).

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 agm008316072
data_agm008316072
_cell_length_a     5.40684
_cell_length_b     6.21740
_cell_length_c     7.00683
_cell_angle_alpha  76.98243
_cell_angle_beta   74.32790
_cell_angle_gamma  72.82725
_cell_volume       213.95096
_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 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.40232 0.09553 0.19946 1.00000
  Fe2 Fe 0.39717 0.59523 0.20251 1.00000
  Fe3 Fe 0.79400 0.19144 0.40237 1.00000
  Fe4 Fe 0.20321 0.30800 0.59819 1.00000
  Fe5 Fe 0.79679 0.69200 0.40181 1.00000
  Fe6 Fe 0.20600 0.80856 0.59763 1.00000
  Fe7 Fe 0.60283 0.40477 0.79749 1.00000
  Fe8 Fe 0.59768 0.90447 0.80054 1.00000
  Fe9 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.69074 0.30781 0.10392 1.00000
  O2 O 0.09665 0.37632 0.30756 1.00000
  O3 O 0.69228 0.80492 0.10676 1.00000
  O4 O 0.09817 0.88638 0.29095 1.00000
  O5 O 0.90183 0.11362 0.70905 1.00000
  O6 O 0.50000 0.50000 0.50000 1.00000
  O7 O 0.30772 0.19508 0.89324 1.00000
  O8 O 0.90335 0.62368 0.69244 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.30926 0.69219 0.89608 1.00000
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