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Mn6CrCo5

Alexandria ALEX

Alex-ID: agm006115103 · Space group: Cmmm (#65)

Basic Information

Formula
Mn6CrCo5
Alex-ID
agm006115103
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.17
ų
Cell a
4.0526
Å
Cell b
5.7298
Å
Cell c
6.4079
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6CrCo5
Cr
1.00 · 8.3%
Mn
6.00 · 50.0%
Co
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-100.4683
eV
Raw total energy
-100.4683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.3305
Total magnetisation
21.2242
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Mn3Co2 Mn3CrCo2 Co

Computed at

2023-09-16 13:38:14.230135

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: agm006115103).

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 agm006115103
data_agm006115103
_cell_length_a     4.05260
_cell_length_b     5.72983
_cell_length_c     6.40791
_cell_angle_alpha  89.99997
_cell_angle_beta   71.58020
_cell_angle_gamma  89.99994
_cell_volume       141.17311
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.83242 0.74923 0.33519 1.00000
  Mn2 Mn 0.83242 0.25077 0.33519 1.00000
  Mn3 Mn 0.50000 0.25148 0.00000 1.00000
  Mn4 Mn 0.50000 0.74852 1.00000 1.00000
  Mn5 Mn 0.16758 0.74923 0.66481 1.00000
  Mn6 Mn 0.16758 0.25077 0.66481 1.00000
  Co1 Co 0.66544 0.50000 0.66903 1.00000
  Co2 Co 0.33324 1.00000 0.33340 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.66676 0.00000 0.66660 1.00000
  Co5 Co 0.33456 0.50000 0.33097 1.00000
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