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Nb12Tc2Mo5

Alexandria ALEX

Alex-ID: agm003371609 · Space group: C2/m (#12)

Basic Information

Formula
Nb12Tc2Mo5
Alex-ID
agm003371609
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.08
ų
Cell a
5.9931
Å
Cell b
7.7106
Å
Cell c
8.6595
Å
α angle
96.31
°
β angle
90.00
°
γ angle
112.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb12Tc2Mo5
Nb
12.00 · 63.2%
Tc
2.00 · 10.5%
Mo
5.00 · 26.3%

Energy & Stability

Energy above hull
0.7068
eV/atom
Formation energy
0.5285
eV/atom
Corrected total energy
-185.6831
eV
Raw total energy
-185.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
21.1895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_49_spg12

Decomposition

Nb3TcMo Nb3Mo2 Nb4TcMo

Computed at

2022-02-07 05:16:35.428256

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: agm003371609).

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 agm003371609
data_agm003371609
_cell_length_a     5.99309
_cell_length_b     7.71063
_cell_length_c     8.65950
_cell_angle_alpha  96.30556
_cell_angle_beta   90.00000
_cell_angle_gamma  112.86897
_cell_volume       366.07699
_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 0.91631 0.83262 0.18544 1.00000
  Nb2 Nb 0.06085 0.64711 0.88256 1.00000
  Nb3 Nb 0.58626 0.64711 0.88256 1.00000
  Nb4 Nb 0.11201 0.70767 0.42064 1.00000
  Nb5 Nb 0.59566 0.70767 0.42064 1.00000
  Nb6 Nb 0.47667 0.95333 0.70296 1.00000
  Nb7 Nb 0.52333 0.04667 0.29704 1.00000
  Nb8 Nb 0.88799 0.29233 0.57936 1.00000
  Nb9 Nb 0.40434 0.29233 0.57936 1.00000
  Nb10 Nb 0.93915 0.35289 0.11744 1.00000
  Nb11 Nb 0.41374 0.35289 0.11744 1.00000
  Nb12 Nb 0.08369 0.16738 0.81456 1.00000
  Tc1 Tc 0.73305 1.00000 1.00000 1.00000
  Tc2 Tc 0.26695 0.00000 0.00000 1.00000
  Mo1 Mo 0.29414 0.58827 0.64479 1.00000
  Mo2 Mo 0.34686 0.69373 0.14016 1.00000
  Mo3 Mo 0.00000 0.00000 0.50000 1.00000
  Mo4 Mo 0.65314 0.30627 0.85984 1.00000
  Mo5 Mo 0.70586 0.41173 0.35521 1.00000
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