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Mn2NbCr2

Alexandria ALEX

Alex-ID: agm033280729 · Space group: R-3m (#166)

Basic Information

Formula
Mn2NbCr2
Alex-ID
agm033280729
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
64.43
ų
Cell a
4.1800
Å
Cell b
4.1848
Å
Cell c
4.8839
Å
α angle
89.98
°
β angle
115.24
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NbCr2
Mn
2.00 · 40.0%
Nb
1.00 · 20.0%
Cr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-47.1795
eV
Raw total energy
-47.1795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.6531
Total magnetisation
2.3369
μB

Additional Information

Prototype ID

AB2C2_4046_spg12

Decomposition

Mn3Nb2Cr Mn2Nb MnCr15

Computed at

2024-08-13 19:33:12.893251

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: agm033280729).

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 agm033280729
data_agm033280729
_cell_length_a     4.17996
_cell_length_b     4.18477
_cell_length_c     4.88391
_cell_angle_alpha  89.98186
_cell_angle_beta   115.24414
_cell_angle_gamma  119.95977
_cell_volume       64.43395
_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 0.91725 0.20879 0.62495 1.00000
  Mn2 Mn 0.08275 0.79121 0.37505 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.68520 0.59243 0.77796 1.00000
  Cr2 Cr 0.31480 0.40757 0.22204 1.00000
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