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MnNb4Mo3

Alexandria ALEX

Alex-ID: agm005999855 · Space group: P4/mmm (#123)

Basic Information

Formula
MnNb4Mo3
Alex-ID
agm005999855
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
131.11
ų
Cell a
3.2005
Å
Cell b
3.2005
Å
Cell c
12.8000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb4Mo3
Nb
4.00 · 50.0%
Mn
1.00 · 12.5%
Mo
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.1070
eV/atom
Corrected total energy
-82.7980
eV
Raw total energy
-82.7980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1356
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Nb3Mo2 Mn2Nb NbMo

Computed at

2023-09-30 06:14:02.038979

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: agm005999855).

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 agm005999855
data_agm005999855
_cell_length_a     3.20048
_cell_length_b     3.20048
_cell_length_c     12.80005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.11202
_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
  Nb1 Nb 0.00000 0.00000 0.88166 1.00000
  Nb2 Nb 0.00000 0.00000 0.11834 1.00000
  Nb3 Nb 0.00000 0.00000 0.37197 1.00000
  Nb4 Nb 0.00000 0.00000 0.62803 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.24517 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.75483 1.00000
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