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TaW2

Alexandria ALEX

Alex-ID: agm005508940 · Space group: Pnma (#62)

Basic Information

Formula
TaW2
Alex-ID
agm005508940
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
203.51
ų
Cell a
5.4599
Å
Cell b
4.5923
Å
Cell c
8.1164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaW2
W
8.00 · 66.7%
Ta
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
0.0993
eV/atom
Corrected total energy
-149.8438
eV
Raw total energy
-149.8438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3520_spg62

Decomposition

TaW2

Computed at

2023-05-04 02:27:53

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: agm005508940).

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 agm005508940
data_agm005508940
_cell_length_a     5.45990
_cell_length_b     4.59233
_cell_length_c     8.11643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.50849
_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
  W1 W 0.01300 0.25000 0.25557 1.00000
  W2 W 0.16774 0.25000 0.57764 1.00000
  W3 W 0.33226 0.75000 0.07764 1.00000
  W4 W 0.48700 0.75000 0.75557 1.00000
  W5 W 0.51300 0.25000 0.24443 1.00000
  W6 W 0.66774 0.25000 0.92236 1.00000
  W7 W 0.83226 0.75000 0.42236 1.00000
  W8 W 0.98700 0.75000 0.74443 1.00000
  Ta1 Ta 0.16765 0.25000 0.92015 1.00000
  Ta2 Ta 0.33235 0.75000 0.42015 1.00000
  Ta3 Ta 0.66765 0.25000 0.57985 1.00000
  Ta4 Ta 0.83235 0.75000 0.07985 1.00000
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