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Mn(NbMo3)2

Alexandria ALEX

Alex-ID: agm005662129 · Space group: P-1 (#2)

Basic Information

Formula
Mn(NbMo3)2
Alex-ID
agm005662129
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.24
ų
Cell a
5.0309
Å
Cell b
4.9385
Å
Cell c
9.7708
Å
α angle
141.19
°
β angle
99.92
°
γ angle
87.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NbMo3)2
Mn
1.00 · 11.1%
Nb
2.00 · 22.2%
Mo
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3633
eV/atom
Formation energy
0.2569
eV/atom
Corrected total energy
-91.9834
eV
Raw total energy
-91.9834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2016_spg2

Decomposition

Mn2Nb NbMo3 Mn2Mo

Computed at

2023-07-08 18:53:50.167672

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: agm005662129).

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 agm005662129
data_agm005662129
_cell_length_a     5.03095
_cell_length_b     4.93854
_cell_length_c     9.77082
_cell_angle_alpha  141.19342
_cell_angle_beta   99.91854
_cell_angle_gamma  87.49856
_cell_volume       148.24088
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.92534 0.17723 0.78466 1.00000
  Nb2 Nb 0.07466 0.82277 0.21534 1.00000
  Mo1 Mo 0.63114 0.22606 0.47978 1.00000
  Mo2 Mo 0.36886 0.77394 0.52022 1.00000
  Mo3 Mo 0.14032 0.46252 0.64716 1.00000
  Mo4 Mo 0.50824 0.22961 0.98264 1.00000
  Mo5 Mo 0.49176 0.77039 0.01736 1.00000
  Mo6 Mo 0.85968 0.53748 0.35284 1.00000
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