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MnCrOs

Alexandria ALEX

Alex-ID: agm003997804 · Space group: Fmm2 (#42)

Basic Information

Formula
MnCrOs
Alex-ID
agm003997804
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
38.73
ų
Cell a
6.4344
Å
Cell b
6.2480
Å
Cell c
2.6090
Å
α angle
82.17
°
β angle
74.15
°
γ angle
23.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrOs
Cr
1.00 · 33.3%
Mn
1.00 · 33.3%
Os
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
0.2434
eV/atom
Corrected total energy
-29.2926
eV
Raw total energy
-29.2926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
3.8043
Total magnetisation
1.3745
μB

Additional Information

Prototype ID

ABC_18_spg42

Decomposition

MnOs3 MnCr15 MnOs

Computed at

2023-03-08 02:20:26.180237

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: agm003997804).

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 agm003997804
data_agm003997804
_cell_length_a     6.43436
_cell_length_b     6.24800
_cell_length_c     2.60899
_cell_angle_alpha  82.16672
_cell_angle_beta   74.14911
_cell_angle_gamma  23.68416
_cell_volume       38.73167
_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
  Cr1 Cr 0.99417 0.99417 0.00583 1.00000
  Mn1 Mn 0.34049 0.34049 0.65951 1.00000
  Os1 Os 0.66534 0.66534 0.33466 1.00000
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