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Tc(MoW3)3

Alexandria ALEX

Alex-ID: agm006010049 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Tc(MoW3)3
Alex-ID
agm006010049
Elements
3
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
436.45
ų
Cell a
7.9404
Å
Cell b
7.9404
Å
Cell c
10.2631
Å
α angle
59.20
°
β angle
59.20
°
γ angle
55.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(MoW3)3
Tc
2.00 · 7.7%
Mo
6.00 · 23.1%
W
18.00 · 69.2%

Energy & Stability

Energy above hull
0.5039
eV/atom
Formation energy
0.4839
eV/atom
Corrected total energy
-306.2942
eV
Raw total energy
-306.2942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
24.1954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_462_spg9

Decomposition

MoW6 Mo4W Tc

Computed at

2023-08-13 21:46:12.243569

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: agm006010049).

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 agm006010049
data_agm006010049
_cell_length_a     7.94045
_cell_length_b     7.94045
_cell_length_c     10.26306
_cell_angle_alpha  59.19691
_cell_angle_beta   59.19691
_cell_angle_gamma  55.86159
_cell_volume       436.44991
_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 0.39200 0.12489 0.02003 1.00000
  Tc2 Tc 0.12489 0.39200 0.52003 1.00000
  Mo1 Mo 0.00800 0.14159 0.29311 1.00000
  Mo2 Mo 0.14159 0.00800 0.79311 1.00000
  Mo3 Mo 0.87329 0.83981 0.34318 1.00000
  Mo4 Mo 0.83981 0.87329 0.84318 1.00000
  Mo5 Mo 0.58917 0.23664 0.28800 1.00000
  Mo6 Mo 0.23664 0.58917 0.78800 1.00000
  W1 W 0.53262 0.74739 0.60878 1.00000
  W2 W 0.74739 0.53262 0.10878 1.00000
  W3 W 0.71620 0.99553 0.59361 1.00000
  W4 W 0.99553 0.71620 0.09361 1.00000
  W5 W 0.12010 0.71954 0.53024 1.00000
  W6 W 0.71954 0.12010 0.03024 1.00000
  W7 W 0.49022 0.86361 0.30169 1.00000
  W8 W 0.86361 0.49022 0.80169 1.00000
  W9 W 0.84337 0.49573 0.39296 1.00000
  W10 W 0.49573 0.84337 0.89296 1.00000
  W11 W 0.31060 0.71056 0.20722 1.00000
  W12 W 0.71056 0.31060 0.70722 1.00000
  W13 W 0.29658 0.26950 0.74444 1.00000
  W14 W 0.26950 0.29658 0.24444 1.00000
  W15 W 0.52087 0.43179 0.46056 1.00000
  W16 W 0.43179 0.52087 0.96056 1.00000
  W17 W 0.04414 0.12159 0.03833 1.00000
  W18 W 0.12159 0.04414 0.53833 1.00000
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