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Mn7Nb3Ru2

Alexandria ALEX

Alex-ID: agm024474846 · Space group: R-3m (#166)

Basic Information

Formula
Mn7Nb3Ru2
Alex-ID
agm024474846
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.96
ų
Cell a
8.5587
Å
Cell b
8.5587
Å
Cell c
8.5587
Å
α angle
32.61
°
β angle
32.61
°
γ angle
32.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7Nb3Ru2
Mn
7.00 · 58.3%
Nb
3.00 · 25.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-113.5429
eV
Raw total energy
-113.5429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7191
Total magnetisation
1.5317
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

MnNb2Ru3 Mn8Nb3Ru Mn

Computed at

2025-05-17 02:09:00

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: agm024474846).

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 agm024474846
data_agm024474846
_cell_length_a     8.55869
_cell_length_b     8.55869
_cell_length_c     8.55869
_cell_angle_alpha  32.61248
_cell_angle_beta   32.61248
_cell_angle_gamma  32.61248
_cell_volume       161.95818
_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 0.07391 0.59312 0.59312 1.00000
  Mn3 Mn 0.59312 0.59312 0.07391 1.00000
  Mn4 Mn 0.59312 0.07391 0.59312 1.00000
  Mn5 Mn 0.92609 0.40688 0.40688 1.00000
  Mn6 Mn 0.40688 0.92609 0.40688 1.00000
  Mn7 Mn 0.40688 0.40688 0.92609 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.14059 0.14059 0.14059 1.00000
  Nb3 Nb 0.85941 0.85941 0.85941 1.00000
  Ru1 Ru 0.33724 0.33724 0.33724 1.00000
  Ru2 Ru 0.66276 0.66276 0.66276 1.00000
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