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Tc(Mo3W)2

Alexandria ALEX

Alex-ID: agm005661920 · Space group: C2/m (#12)

Basic Information

Formula
Tc(Mo3W)2
Alex-ID
agm005661920
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.12
ų
Cell a
5.0390
Å
Cell b
4.9218
Å
Cell c
9.6048
Å
α angle
140.26
°
β angle
98.60
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(Mo3W)2
Tc
1.00 · 11.1%
Mo
6.00 · 66.7%
W
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3472
eV/atom
Formation energy
0.3056
eV/atom
Corrected total energy
-98.5084
eV
Raw total energy
-98.5084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2173_spg2

Decomposition

MoW6 Mo4W Tc

Computed at

2023-07-08 18:57:08.173227

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: agm005661920).

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 agm005661920
data_agm005661920
_cell_length_a     5.03899
_cell_length_b     4.92180
_cell_length_c     9.60475
_cell_angle_alpha  140.25525
_cell_angle_beta   98.59585
_cell_angle_gamma  89.95050
_cell_volume       148.11983
_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
  Tc1 Tc 0.00001 0.00002 0.00001 1.00000
  Mo1 Mo 0.62403 0.20554 0.47027 1.00000
  Mo2 Mo 0.37596 0.79445 0.52972 1.00000
  Mo3 Mo 0.13936 0.45330 0.63573 1.00000
  Mo4 Mo 0.50072 0.25330 0.99900 1.00000
  Mo5 Mo 0.49929 0.74669 0.00099 1.00000
  Mo6 Mo 0.86063 0.54670 0.36427 1.00000
  W1 W 0.92746 0.17905 0.78615 1.00000
  W2 W 0.07254 0.82095 0.21385 1.00000
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