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Hf3V8W

Alexandria ALEX

Alex-ID: agm006019778 · Space group: P3m1 (#156)

Basic Information

Formula
Hf3V8W
Alex-ID
agm006019778
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
188.73
ų
Cell a
5.1288
Å
Cell b
5.1288
Å
Cell c
8.2850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3V8W
Hf
3.00 · 25.0%
V
8.00 · 66.7%
W
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-115.9342
eV
Raw total energy
-115.9342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2665
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

HfVW Hf V

Computed at

2023-09-12 22:34:11

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: agm006019778).

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 agm006019778
data_agm006019778
_cell_length_a     5.12879
_cell_length_b     5.12879
_cell_length_c     8.28496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.73438
_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 0.66667 0.33333 0.44115 1.00000
  Hf2 Hf 0.66667 0.33333 0.06263 1.00000
  Hf3 Hf 0.00000 0.00000 0.93012 1.00000
  V1 V 0.33333 0.66667 0.50142 1.00000
  V2 V 0.33333 0.66667 0.99887 1.00000
  V3 V 0.50275 0.00550 0.74425 1.00000
  V4 V 0.50275 0.49725 0.74425 1.00000
  V5 V 0.99450 0.49725 0.74425 1.00000
  V6 V 0.16279 0.32557 0.25718 1.00000
  V7 V 0.16279 0.83721 0.25718 1.00000
  V8 V 0.67443 0.83721 0.25718 1.00000
  W1 W 0.00000 0.00000 0.56157 1.00000
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