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MnNbCo

Alexandria ALEX

Alex-ID: agm005691829 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MnNbCo
Alex-ID
agm005691829
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
77.93
ų
Cell a
4.8069
Å
Cell b
4.8069
Å
Cell c
4.8069
Å
α angle
89.20
°
β angle
121.66
°
γ angle
119.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbCo
Mn
2.00 · 33.3%
Nb
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.1568
eV/atom
Corrected total energy
-53.6667
eV
Raw total energy
-53.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.7186
Total magnetisation
0.9717
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Mn3Nb2Co MnNb2Co3

Computed at

2023-06-17 20:25:50.070100

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: agm005691829).

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 agm005691829
data_agm005691829
_cell_length_a     4.80692
_cell_length_b     4.80692
_cell_length_c     4.80692
_cell_angle_alpha  89.19983
_cell_angle_beta   121.65828
_cell_angle_gamma  119.28230
_cell_volume       77.92982
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.25000 0.12755 0.87755 1.00000
  Nb2 Nb 0.75000 0.87245 0.12245 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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