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TeAs2W

Alexandria ALEX

Alex-ID: agm002791663 · Space group: I-42d (#122)

Basic Information

Formula
TeAs2W
Alex-ID
agm002791663
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
225.91
ų
Cell a
6.3264
Å
Cell b
6.3264
Å
Cell c
7.2022
Å
α angle
63.95
°
β angle
63.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAs2W
As
4.00 · 50.0%
Te
2.00 · 25.0%
W
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7032
eV/atom
Formation energy
0.6354
eV/atom
Corrected total energy
-45.7042
eV
Raw total energy
-45.7042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

As3W2 As Te2W

Computed at

2016-03-14 20:58:13

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: agm002791663).

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 agm002791663
data_agm002791663
_cell_length_a     6.32640
_cell_length_b     6.32640
_cell_length_c     7.20223
_cell_angle_alpha  63.94734
_cell_angle_beta   63.94734
_cell_angle_gamma  90.00000
_cell_volume       225.91214
_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
  As1 As 0.69148 0.12500 0.25000 1.00000
  As2 As 0.05852 0.62500 0.25000 1.00000
  As3 As 0.37500 0.30852 0.75000 1.00000
  As4 As 0.87500 0.94148 0.75000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
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