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Mn7NbCr12

Alexandria ALEX

Alex-ID: agm067540328 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn7NbCr12
Alex-ID
agm067540328
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.07
ų
Cell a
7.0243
Å
Cell b
7.0243
Å
Cell c
7.0243
Å
α angle
111.55
°
β angle
111.55
°
γ angle
111.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7NbCr12
Mn
7.00 · 35.0%
Nb
1.00 · 5.0%
Cr
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3477
eV/atom
Formation energy
0.3151
eV/atom
Corrected total energy
-183.4359
eV
Raw total energy
-183.4359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
23.8739
Total magnetisation
0.0079
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Mn2Nb Mn MnCr15

Computed at

2024-10-15 10:40:43.105314

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: agm067540328).

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 agm067540328
data_agm067540328
_cell_length_a     7.02432
_cell_length_b     7.02432
_cell_length_c     7.02432
_cell_angle_alpha  111.55469
_cell_angle_beta   111.55469
_cell_angle_gamma  111.55469
_cell_volume       244.06754
_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 0.85296 0.53389 0.85351 1.00000
  Mn2 Mn 0.46611 0.14649 0.14704 1.00000
  Mn3 Mn 0.14649 0.14704 0.46611 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  Mn5 Mn 0.85351 0.85296 0.53389 1.00000
  Mn6 Mn 0.53389 0.85351 0.85296 1.00000
  Mn7 Mn 0.14704 0.46611 0.14649 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.99795 0.26582 0.73343 1.00000
  Cr2 Cr 0.73418 0.26657 0.00205 1.00000
  Cr3 Cr 0.48885 0.14407 0.48864 1.00000
  Cr4 Cr 0.85593 0.51136 0.51115 1.00000
  Cr5 Cr 0.26657 0.00205 0.73418 1.00000
  Cr6 Cr 0.51136 0.51115 0.85593 1.00000
  Cr7 Cr 0.48864 0.48885 0.14407 1.00000
  Cr8 Cr 0.73343 0.99795 0.26582 1.00000
  Cr9 Cr 0.14407 0.48864 0.48885 1.00000
  Cr10 Cr 0.51115 0.85593 0.51136 1.00000
  Cr11 Cr 0.26582 0.73343 0.99795 1.00000
  Cr12 Cr 0.00205 0.73418 0.26657 1.00000
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