Navigation

HEAS Data Platform · Materials Science Database

Nb6Tc5Mo

Alexandria ALEX

Alex-ID: agm006113142 · Space group: Immm (#71)

Basic Information

Formula
Nb6Tc5Mo
Alex-ID
agm006113142
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
196.54
ų
Cell a
4.5124
Å
Cell b
6.4032
Å
Cell c
7.8492
Å
α angle
114.07
°
β angle
106.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6Tc5Mo
Mo
1.00 · 8.3%
Nb
6.00 · 50.0%
Tc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3176
eV/atom
Corrected total energy
-126.8910
eV
Raw total energy
-126.8910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Nb6Tc5Mo

Computed at

2023-09-02 01:59:53.334381

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: agm006113142).

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 agm006113142
data_agm006113142
_cell_length_a     4.51243
_cell_length_b     6.40319
_cell_length_c     7.84916
_cell_angle_alpha  114.07250
_cell_angle_beta   106.70531
_cell_angle_gamma  89.99965
_cell_volume       196.53927
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.83325 0.58319 0.66650 1.00000
  Nb2 Nb 0.83324 0.08331 0.66650 1.00000
  Nb3 Nb 0.50001 0.74974 0.00000 1.00000
  Nb4 Nb 0.49999 0.25026 1.00000 1.00000
  Nb5 Nb 0.16676 0.91669 0.33350 1.00000
  Nb6 Nb 0.16675 0.41681 0.33350 1.00000
  Tc1 Tc 0.66784 0.16784 0.33568 1.00000
  Tc2 Tc 0.33331 0.33331 0.66661 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66669 0.66669 0.33339 1.00000
  Tc5 Tc 0.33216 0.83216 0.66432 1.00000
Get direct link