Navigation

HEAS Data Platform · Materials Science Database

MnNbCr

Alexandria ALEX

Alex-ID: agm005691842 · Space group: Imma (#74)

Basic Information

Formula
MnNbCr
Alex-ID
agm005691842
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
82.18
ų
Cell a
4.8726
Å
Cell b
4.8726
Å
Cell c
4.8726
Å
α angle
90.60
°
β angle
120.72
°
γ angle
118.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbCr
Mn
2.00 · 33.3%
Nb
2.00 · 33.3%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.0994
eV/atom
Corrected total energy
-58.3216
eV
Raw total energy
-58.3216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.4397
Total magnetisation
1.9765
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Mn3Nb2Cr NbCr2

Computed at

2023-06-17 06:16:12.128639

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: agm005691842).

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 agm005691842
data_agm005691842
_cell_length_a     4.87258
_cell_length_b     4.87258
_cell_length_c     4.87258
_cell_angle_alpha  90.59831
_cell_angle_beta   120.72136
_cell_angle_gamma  118.60016
_cell_volume       82.18162
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.25000 0.12643 0.87643 1.00000
  Nb2 Nb 0.75000 0.87357 0.12357 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
Get direct link