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Mn5Fe3O16

Alexandria ALEX

Alex-ID: agm005234872 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Mn5Fe3O16
Alex-ID
agm005234872
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
254.58
ų
Cell a
5.7563
Å
Cell b
5.7563
Å
Cell c
8.8580
Å
α angle
90.18
°
β angle
90.18
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Fe3O16
Mn
5.00 · 20.8%
Fe
3.00 · 12.5%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-1.5547
eV/atom
Corrected total energy
-187.8796
eV
Raw total energy
-160.0397
eV

Electronic Structure

Indirect band gap
0.7280
eV
Direct band gap
0.7826
eV
DOS at Fermi level
-0.2173
Total magnetisation
20.9998
μB

Additional Information

Prototype ID

A3B5C16_2_spg8

Decomposition

MnO8 MnO2 Fe2O3

Computed at

2023-05-09 22:07:46.180072

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: agm005234872).

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 agm005234872
data_agm005234872
_cell_length_a     5.75635
_cell_length_b     5.75635
_cell_length_c     8.85795
_cell_angle_alpha  90.17883
_cell_angle_beta   90.17883
_cell_angle_gamma  60.15325
_cell_volume       254.57964
_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 0.66619 0.66619 0.48811 1.00000
  Mn2 Mn 0.83244 0.83244 0.21095 1.00000
  Mn3 Mn 0.33330 0.33330 0.98900 1.00000
  Mn4 Mn 0.66475 0.16764 0.71134 1.00000
  Mn5 Mn 0.16764 0.66475 0.71134 1.00000
  Fe1 Fe 0.83294 0.33490 0.21027 1.00000
  Fe2 Fe 0.33490 0.83294 0.21027 1.00000
  Fe3 Fe 0.16718 0.16718 0.71013 1.00000
  O1 O 0.83533 0.32934 0.59896 1.00000
  O2 O 0.52069 0.52069 0.33988 1.00000
  O3 O 0.66669 0.66669 0.10200 1.00000
  O4 O 0.00038 0.00038 0.31582 1.00000
  O5 O 0.99985 0.99985 0.81696 1.00000
  O6 O 0.32934 0.83533 0.59896 1.00000
  O7 O 0.95839 0.51915 0.34045 1.00000
  O8 O 0.51915 0.95839 0.34045 1.00000
  O9 O 0.16488 0.16488 0.09999 1.00000
  O10 O 0.83426 0.83426 0.59916 1.00000
  O11 O 0.47738 0.04140 0.84068 1.00000
  O12 O 0.04140 0.47738 0.84068 1.00000
  O13 O 0.33394 0.33394 0.60166 1.00000
  O14 O 0.67092 0.16517 0.09872 1.00000
  O15 O 0.47995 0.47995 0.84101 1.00000
  O16 O 0.16517 0.67092 0.09872 1.00000
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