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MnCo5Re

Alexandria ALEX

Alex-ID: agm005807359 · Space group: C2/c (#15)

Basic Information

Formula
MnCo5Re
Alex-ID
agm005807359
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
160.89
ų
Cell a
4.5616
Å
Cell b
4.5616
Å
Cell c
8.5090
Å
α angle
106.09
°
β angle
108.86
°
γ angle
83.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo5Re
Mn
2.00 · 14.3%
Co
10.00 · 71.4%
Re
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2610
eV/atom
Formation energy
0.2260
eV/atom
Corrected total energy
-111.3093
eV
Raw total energy
-111.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.1850
Total magnetisation
10.5985
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

CoRe Co Mn2Re

Computed at

2023-07-14 14:10:15.042956

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: agm005807359).

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 agm005807359
data_agm005807359
_cell_length_a     4.56156
_cell_length_b     4.56156
_cell_length_c     8.50901
_cell_angle_alpha  106.08917
_cell_angle_beta   108.86223
_cell_angle_gamma  83.10676
_cell_volume       160.89314
_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 0.50494 0.75494 0.25000 1.00000
  Mn2 Mn 0.49506 0.24506 0.75000 1.00000
  Co1 Co 0.23871 0.92716 0.46139 1.00000
  Co2 Co 0.60152 0.66845 0.65604 1.00000
  Co3 Co 0.53424 0.72268 0.96139 1.00000
  Co4 Co 0.84629 0.09629 0.25000 1.00000
  Co5 Co 0.01242 0.44549 0.84396 1.00000
  Co6 Co 0.98758 0.55451 0.15604 1.00000
  Co7 Co 0.15371 0.90371 0.75000 1.00000
  Co8 Co 0.46576 0.27732 0.03861 1.00000
  Co9 Co 0.39848 0.33155 0.34396 1.00000
  Co10 Co 0.76129 0.07284 0.53861 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.50000 1.00000
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