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Mn7Co5

Alexandria ALEX

Alex-ID: agm013757035 · Space group: Cmmm (#65)

Basic Information

Formula
Mn7Co5
Alex-ID
agm013757035
Elements
2
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.57
ų
Cell a
6.4120
Å
Cell b
6.4120
Å
Cell c
5.7337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7Co5
Mn
7.00 · 58.3%
Co
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-99.8726
eV
Raw total energy
-99.8726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.1124
Total magnetisation
22.1293
μB

Additional Information

Prototype ID

A5B7_661_spg65

Decomposition

Mn3Co2 Co

Computed at

2024-09-30 13:24:12.364398

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: agm013757035).

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 agm013757035
data_agm013757035
_cell_length_a     6.41203
_cell_length_b     6.41203
_cell_length_c     5.73367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09113
_cell_volume       141.56896
_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 0.33214 0.66786 0.74890 1.00000
  Mn2 Mn 0.33214 0.66786 0.25110 1.00000
  Mn3 Mn 0.00000 0.00000 0.25303 1.00000
  Mn4 Mn 0.00000 0.00000 0.74697 1.00000
  Mn5 Mn 0.66786 0.33214 0.74890 1.00000
  Mn6 Mn 0.66786 0.33214 0.25110 1.00000
  Mn7 Mn 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.16617 0.83383 0.50000 1.00000
  Co2 Co 0.83403 0.16597 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.16597 0.83403 0.00000 1.00000
  Co5 Co 0.83383 0.16617 0.50000 1.00000
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