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HfTa3W2

Alexandria ALEX

Alex-ID: agm003435537 · Space group: P6_3/mmc (#194)

Basic Information

Formula
HfTa3W2
Alex-ID
agm003435537
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
228.52
ų
Cell a
4.5224
Å
Cell b
4.5224
Å
Cell c
12.9016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTa3W2
Hf
2.00 · 16.7%
Ta
6.00 · 50.0%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3859
eV/atom
Formation energy
0.2881
eV/atom
Corrected total energy
-139.3776
eV
Raw total energy
-139.3776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_14_spg194

Decomposition

Ta5W2 Hf2TaW3 Ta

Computed at

2022-02-13 07:00:39.339408

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: agm003435537).

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 agm003435537
data_agm003435537
_cell_length_a     4.52245
_cell_length_b     4.52245
_cell_length_c     12.90165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       228.51924
_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
  Hf1 Hf 0.00000 0.00000 0.25000 1.00000
  Hf2 Hf 0.00000 0.00000 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.66667 0.33333 0.63714 1.00000
  Ta4 Ta 0.33333 0.66667 0.13714 1.00000
  Ta5 Ta 0.66667 0.33333 0.86286 1.00000
  Ta6 Ta 0.33333 0.66667 0.36286 1.00000
  W1 W 0.66667 0.33333 0.42215 1.00000
  W2 W 0.33333 0.66667 0.57785 1.00000
  W3 W 0.33333 0.66667 0.92215 1.00000
  W4 W 0.66667 0.33333 0.07785 1.00000
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