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Mn2Cr4Os3

Alexandria ALEX

Alex-ID: agm005663050 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr4Os3
Alex-ID
agm005663050
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.78
ų
Cell a
3.7113
Å
Cell b
4.5002
Å
Cell c
7.8199
Å
α angle
73.12
°
β angle
90.00
°
γ angle
114.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr4Os3
Mn
2.00 · 22.2%
Cr
4.00 · 44.4%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.1223
eV/atom
Corrected total energy
-89.4216
eV
Raw total energy
-89.4216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
10.8730
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

MnOs3 MnCr15 MnOs

Computed at

2023-06-26 22:43:03.298550

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: agm005663050).

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 agm005663050
data_agm005663050
_cell_length_a     3.71131
_cell_length_b     4.50018
_cell_length_c     7.81989
_cell_angle_alpha  73.12285
_cell_angle_beta   90.00002
_cell_angle_gamma  114.35264
_cell_volume       112.78059
_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 0.65833 0.31666 0.45365 1.00000
  Mn2 Mn 0.34167 0.68334 0.54635 1.00000
  Cr1 Cr 0.66239 0.32479 0.11493 1.00000
  Cr2 Cr 0.33761 0.67521 0.88507 1.00000
  Cr3 Cr 0.00936 0.01871 0.65998 1.00000
  Cr4 Cr 0.99064 0.98129 0.34002 1.00000
  Os1 Os 0.67988 0.35976 0.76506 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.32012 0.64024 0.23494 1.00000
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