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Te2W

Alexandria ALEX

Alex-ID: agm071018085 · Space group: Im-3m (#229)

Basic Information

Formula
Te2W
Alex-ID
agm071018085
Elements
2
Sites
18
Space group
Im-3m (#229)
Crystal system
cubic
Volume
637.86
ų
Cell a
9.3925
Å
Cell b
9.3925
Å
Cell c
9.3925
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2W
Te
12.00 · 66.7%
W
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3323
eV/atom
Formation energy
0.2257
eV/atom
Corrected total energy
-111.3560
eV
Raw total energy
-111.3560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1860
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_8647_spg229

Decomposition

Te2W

Computed at

2024-09-13 12:45:51.197806

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: agm071018085).

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 agm071018085
data_agm071018085
_cell_length_a     9.39253
_cell_length_b     9.39253
_cell_length_c     9.39253
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       637.85987
_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
  Te1 Te 0.24332 0.24332 0.48664 1.00000
  Te2 Te 0.24332 0.75668 0.00000 1.00000
  Te3 Te 0.75668 0.24332 0.00000 1.00000
  Te4 Te 0.75668 0.75668 0.51336 1.00000
  Te5 Te 0.48664 0.24332 0.24332 1.00000
  Te6 Te 0.00000 0.24332 0.75668 1.00000
  Te7 Te 0.00000 0.75668 0.24332 1.00000
  Te8 Te 0.51336 0.75668 0.75668 1.00000
  Te9 Te 0.24332 0.48664 0.24332 1.00000
  Te10 Te 0.75668 0.00000 0.24332 1.00000
  Te11 Te 0.24332 0.00000 0.75668 1.00000
  Te12 Te 0.75668 0.51336 0.75668 1.00000
  W1 W 0.81947 0.81947 0.00000 1.00000
  W2 W 0.18053 0.18053 0.00000 1.00000
  W3 W 0.00000 0.81947 0.81947 1.00000
  W4 W 0.00000 0.18053 0.18053 1.00000
  W5 W 0.81947 0.00000 0.81947 1.00000
  W6 W 0.18053 0.00000 0.18053 1.00000
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