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MnCr7

Alexandria ALEX

Alex-ID: agm005494546 · Space group: Fm-3m (#225)

Basic Information

Formula
MnCr7
Alex-ID
agm005494546
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
93.92
ų
Cell a
5.1021
Å
Cell b
5.1021
Å
Cell c
5.1021
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr7
Mn
1.00 · 12.5%
Cr
7.00 · 87.5%

Energy & Stability

Energy above hull
0.3544
eV/atom
Formation energy
0.3391
eV/atom
Corrected total energy
-73.8204
eV
Raw total energy
-73.8204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0694
Total magnetisation
0.1147
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

MnCr15 Mn

Computed at

2023-03-18 19:10:27.071350

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: agm005494546).

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 agm005494546
data_agm005494546
_cell_length_a     5.10212
_cell_length_b     5.10212
_cell_length_c     5.10212
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       93.91565
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  Cr5 Cr 0.50000 0.50000 0.00000 1.00000
  Cr6 Cr 0.00000 0.50000 0.50000 1.00000
  Cr7 Cr 0.50000 0.50000 0.50000 1.00000
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