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Mn8FeOs4

Alexandria ALEX

Alex-ID: agm097975601 · Space group: Pm (#6)

Basic Information

Formula
Mn8FeOs4
Alex-ID
agm097975601
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
163.51
ų
Cell a
2.6426
Å
Cell b
8.2342
Å
Cell c
8.2286
Å
α angle
65.95
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8FeOs4
Mn
8.00 · 61.5%
Fe
1.00 · 7.7%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
0.1681
eV/atom
Corrected total energy
-124.5528
eV
Raw total energy
-124.5528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.9114
Total magnetisation
3.3955
μB

Additional Information

Prototype ID

AB4C8_1386_spg8

Decomposition

Mn24Os5 Fe MnOs

Computed at

2025-06-16 20:38:08

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: agm097975601).

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 agm097975601
data_agm097975601
_cell_length_a     2.64257
_cell_length_b     8.23424
_cell_length_c     8.22858
_cell_angle_alpha  65.95042
_cell_angle_beta   90.01042
_cell_angle_gamma  89.98588
_cell_volume       163.50748
_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 0.42327 0.11369 0.19830 1.00000
  Mn2 Mn 0.42302 0.60535 0.22460 1.00000
  Mn3 Mn 0.42374 0.73124 0.55591 1.00000
  Mn4 Mn 0.42320 0.13399 0.68476 1.00000
  Mn5 Mn 0.92343 0.82346 0.28630 1.00000
  Mn6 Mn 0.42290 0.29468 0.37199 1.00000
  Mn7 Mn 0.42248 0.50508 0.79589 1.00000
  Mn8 Mn 0.92296 0.77119 0.84996 1.00000
  Fe1 Fe 0.42320 0.92312 0.01217 1.00000
  Os1 Os 0.92294 0.21387 0.90242 1.00000
  Os2 Os 0.92273 0.42556 0.08440 1.00000
  Os3 Os 0.92291 0.45464 0.53306 1.00000
  Os4 Os 0.92321 0.00414 0.50025 1.00000
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