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Mn2Cr3Os2

Alexandria ALEX

Alex-ID: agm010078039 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr3Os2
Alex-ID
agm010078039
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.85
ų
Cell a
4.7060
Å
Cell b
4.7060
Å
Cell c
6.8291
Å
α angle
86.27
°
β angle
86.27
°
γ angle
34.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr3Os2
Mn
2.00 · 28.6%
Cr
3.00 · 42.9%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
0.0964
eV/atom
Corrected total energy
-68.9941
eV
Raw total energy
-68.9941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.7071
Total magnetisation
2.0790
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

MnOs3 MnCr15 MnOs

Computed at

2024-03-10 13:22:52.857395

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: agm010078039).

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 agm010078039
data_agm010078039
_cell_length_a     4.70601
_cell_length_b     4.70601
_cell_length_c     6.82911
_cell_angle_alpha  86.27061
_cell_angle_beta   86.27061
_cell_angle_gamma  34.67918
_cell_volume       85.85341
_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 0.59534 0.59534 0.76190 1.00000
  Mn2 Mn 0.40466 0.40466 0.23810 1.00000
  Cr1 Cr 0.30012 0.30012 0.62629 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.69988 0.69988 0.37371 1.00000
  Os1 Os 0.13122 0.13122 0.08232 1.00000
  Os2 Os 0.86878 0.86878 0.91768 1.00000
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