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MnCo

Alexandria ALEX

Alex-ID: agm012396957 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
MnCo
Alex-ID
agm012396957
Elements
2
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
234.08
ų
Cell a
10.2587
Å
Cell b
10.2587
Å
Cell c
10.2587
Å
α angle
151.97
°
β angle
152.47
°
γ angle
39.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo
Mn
10.00 · 50.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
0.1912
eV/atom
Corrected total energy
-159.1101
eV
Raw total energy
-159.1101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
27.7531
Total magnetisation
16.6223
μB

Additional Information

Prototype ID

AB_11325_spg72

Decomposition

Mn3Co2 Co

Computed at

2024-05-30 07:58:59.586555

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: agm012396957).

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 agm012396957
data_agm012396957
_cell_length_a     10.25866
_cell_length_b     10.25866
_cell_length_c     10.25866
_cell_angle_alpha  151.96658
_cell_angle_beta   152.47186
_cell_angle_gamma  39.69480
_cell_volume       234.07716
_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 0.83365 0.09544 0.73821 1.00000
  Mn2 Mn 0.35723 0.59544 0.76179 1.00000
  Mn3 Mn 0.16635 0.90456 0.26179 1.00000
  Mn4 Mn 0.64277 0.40456 0.23821 1.00000
  Mn5 Mn 0.20570 0.28862 0.91708 1.00000
  Mn6 Mn 0.37153 0.78862 0.58292 1.00000
  Mn7 Mn 0.79430 0.71138 0.08292 1.00000
  Mn8 Mn 0.62847 0.21138 0.41708 1.00000
  Mn9 Mn 0.00000 0.75000 0.75000 1.00000
  Mn10 Mn 0.00000 0.25000 0.25000 1.00000
  Co1 Co 0.16033 0.41004 0.75029 1.00000
  Co2 Co 0.65975 0.91004 0.74971 1.00000
  Co3 Co 0.83967 0.58996 0.24971 1.00000
  Co4 Co 0.34025 0.08996 0.25029 1.00000
  Co5 Co 0.18087 0.93087 0.75000 1.00000
  Co6 Co 0.81913 0.06913 0.25000 1.00000
  Co7 Co 0.50000 0.25000 0.75000 1.00000
  Co8 Co 0.50000 0.75000 0.25000 1.00000
  Co9 Co 0.81913 0.56913 0.75000 1.00000
  Co10 Co 0.18087 0.43087 0.25000 1.00000
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