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Ta(Mo2W)6

Alexandria ALEX

Alex-ID: agm006114963 · Space group: R-3m (#166)

Basic Information

Formula
Ta(Mo2W)6
Alex-ID
agm006114963
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
363.72
ų
Cell a
7.1547
Å
Cell b
7.1547
Å
Cell c
7.1547
Å
α angle
93.80
°
β angle
93.80
°
γ angle
93.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(Mo2W)6
Ta
1.00 · 5.3%
Mo
12.00 · 63.2%
W
6.00 · 31.6%

Energy & Stability

Energy above hull
1.0802
eV/atom
Formation energy
1.0143
eV/atom
Corrected total energy
-200.2738
eV
Raw total energy
-200.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_27_spg166

Decomposition

Ta2Mo4W3 Mo4W TaW7

Computed at

2023-08-26 00:29:49.340093

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: agm006114963).

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 agm006114963
data_agm006114963
_cell_length_a     7.15470
_cell_length_b     7.15470
_cell_length_c     7.15470
_cell_angle_alpha  93.79858
_cell_angle_beta   93.79859
_cell_angle_gamma  93.79858
_cell_volume       363.72054
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.85537 0.14463 0.50000 1.00000
  Mo2 Mo 0.48589 0.22685 0.48589 1.00000
  Mo3 Mo 0.48589 0.48589 0.22685 1.00000
  Mo4 Mo 0.77315 0.51411 0.51411 1.00000
  Mo5 Mo 0.51411 0.51411 0.77315 1.00000
  Mo6 Mo 0.51411 0.77315 0.51411 1.00000
  Mo7 Mo 0.50000 0.85537 0.14463 1.00000
  Mo8 Mo 0.14463 0.50000 0.85537 1.00000
  Mo9 Mo 0.14463 0.85537 0.50000 1.00000
  Mo10 Mo 0.50000 0.14463 0.85537 1.00000
  Mo11 Mo 0.85537 0.50000 0.14463 1.00000
  Mo12 Mo 0.22685 0.48589 0.48589 1.00000
  W1 W 0.83073 0.30088 0.83073 1.00000
  W2 W 0.83073 0.83073 0.30088 1.00000
  W3 W 0.30088 0.83073 0.83073 1.00000
  W4 W 0.16927 0.16927 0.69912 1.00000
  W5 W 0.16927 0.69912 0.16927 1.00000
  W6 W 0.69912 0.16927 0.16927 1.00000
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