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Ta6NbMo2

Alexandria ALEX

Alex-ID: agm005661018 · Space group: C2/m (#12)

Basic Information

Formula
Ta6NbMo2
Alex-ID
agm005661018
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.98
ų
Cell a
3.2549
Å
Cell b
5.4392
Å
Cell c
9.7849
Å
α angle
75.10
°
β angle
80.43
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6NbMo2
Ta
6.00 · 66.7%
Nb
1.00 · 11.1%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-103.6861
eV
Raw total energy
-103.6861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

Ta2Nb Ta5Mo2 TaNb4

Computed at

2023-07-08 20:25:14.118609

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: agm005661018).

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 agm005661018
data_agm005661018
_cell_length_a     3.25485
_cell_length_b     5.43919
_cell_length_c     9.78489
_cell_angle_alpha  75.09558
_cell_angle_beta   80.42607
_cell_angle_gamma  72.59022
_cell_volume       158.98051
_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
  Ta1 Ta 0.67147 0.54170 0.11536 1.00000
  Ta2 Ta 0.32853 0.45830 0.88464 1.00000
  Ta3 Ta 0.33030 0.77486 0.56454 1.00000
  Ta4 Ta 0.99082 0.68596 0.33241 1.00000
  Ta5 Ta 0.00918 0.31404 0.66759 1.00000
  Ta6 Ta 0.66970 0.22514 0.43546 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.33253 0.11381 0.22113 1.00000
  Mo2 Mo 0.66747 0.88619 0.77887 1.00000
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