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Mn8Nb3V

Alexandria ALEX

Alex-ID: agm003587142 · Space group: R3m (#160)

Basic Information

Formula
Mn8Nb3V
Alex-ID
agm003587142
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
155.16
ų
Cell a
4.7837
Å
Cell b
4.7837
Å
Cell c
8.3021
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8Nb3V
Mn
8.00 · 66.7%
Nb
3.00 · 25.0%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-114.0813
eV
Raw total energy
-114.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.0783
Total magnetisation
3.1176
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Mn2Nb Mn MnV

Computed at

2022-04-03 22:58:03.732465

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: agm003587142).

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 agm003587142
data_agm003587142
_cell_length_a     4.78367
_cell_length_b     4.78367
_cell_length_c     8.30206
_cell_angle_alpha  73.25567
_cell_angle_beta   73.25567
_cell_angle_gamma  60.00000
_cell_volume       155.15696
_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 0.93562 0.43671 0.19097 1.00000
  Mn2 Mn 0.44043 0.93777 0.68403 1.00000
  Mn3 Mn 0.43671 0.43671 0.19097 1.00000
  Mn4 Mn 0.93777 0.93777 0.68403 1.00000
  Mn5 Mn 0.18796 0.18796 0.43612 1.00000
  Mn6 Mn 0.68743 0.68743 0.93772 1.00000
  Mn7 Mn 0.43671 0.93562 0.19097 1.00000
  Mn8 Mn 0.93777 0.44043 0.68403 1.00000
  Nb1 Nb 0.37524 0.37524 0.87427 1.00000
  Nb2 Nb 0.99792 0.99792 0.00623 1.00000
  Nb3 Nb 0.50141 0.50141 0.49576 1.00000
  V1 V 0.87503 0.87503 0.37492 1.00000
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