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MnNbCr11

Alexandria ALEX

Alex-ID: agm025484572 · Space group: Imm2 (#44)

Basic Information

Formula
MnNbCr11
Alex-ID
agm025484572
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
168.14
ų
Cell a
6.4222
Å
Cell b
6.4222
Å
Cell c
6.4222
Å
α angle
136.85
°
β angle
100.90
°
γ angle
94.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbCr11
Mn
1.00 · 7.7%
Nb
1.00 · 7.7%
Cr
11.00 · 84.6%

Energy & Stability

Energy above hull
0.3340
eV/atom
Formation energy
0.3047
eV/atom
Corrected total energy
-121.1359
eV
Raw total energy
-121.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
14.6406
Total magnetisation
3.5933
μB

Additional Information

Prototype ID

ABC11_17_spg44

Decomposition

Mn3Nb2Cr NbCr2 MnCr15

Computed at

2024-10-14 11:50:37.316838

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: agm025484572).

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 agm025484572
data_agm025484572
_cell_length_a     6.42222
_cell_length_b     6.42222
_cell_length_c     6.42222
_cell_angle_alpha  136.85015
_cell_angle_beta   100.90429
_cell_angle_gamma  94.66119
_cell_volume       168.13590
_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 0.49119 0.50000 0.99119 1.00000
  Nb1 Nb 0.84939 0.50000 0.34939 1.00000
  Cr1 Cr 0.30595 0.00000 0.30595 1.00000
  Cr2 Cr 0.67952 0.00000 0.67952 1.00000
  Cr3 Cr 0.72706 0.22470 0.50236 1.00000
  Cr4 Cr 0.27767 0.77530 0.50236 1.00000
  Cr5 Cr 0.00738 0.01022 0.50422 1.00000
  Cr6 Cr 0.00738 0.50315 0.99716 1.00000
  Cr7 Cr 0.49401 0.49685 0.50422 1.00000
  Cr8 Cr 0.49401 0.98978 0.99716 1.00000
  Cr9 Cr 0.16364 0.50000 0.66364 1.00000
  Cr10 Cr 0.13150 0.13010 0.00139 1.00000
  Cr11 Cr 0.87129 0.86990 0.00139 1.00000
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