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Hf10VSb5

Alexandria ALEX

Alex-ID: agm005240666 · Space group: I422 (#97)

Alexandria Database API

Basic Information

Formula
Hf10VSb5
Alex-ID
agm005240666
Elements
3
Sites
16
Space group
I422 (#97)
Crystal system
tetragonal
Volume
341.59
ų
Cell a
8.3058
Å
Cell b
8.3058
Å
Cell c
8.3058
Å
α angle
96.48
°
β angle
96.48
°
γ angle
140.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf10VSb5
Hf
10.00 · 62.5%
V
1.00 · 6.3%
Sb
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-136.1799
eV
Raw total energy
-136.1799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9780
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C10_2_spg97

Decomposition

Hf10VSb5

Computed at

2023-05-07 10:58:36.968201

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: agm005240666).

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 agm005240666
data_agm005240666
_cell_length_a     8.30579
_cell_length_b     8.30579
_cell_length_c     8.30579
_cell_angle_alpha  96.48309
_cell_angle_beta   96.48309
_cell_angle_gamma  140.73076
_cell_volume       341.59134
_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 0.83996 0.54800 0.86041 1.00000
  Hf2 Hf 0.68759 0.97955 0.13959 1.00000
  Hf3 Hf 0.31241 0.45200 0.29196 1.00000
  Hf4 Hf 0.16004 0.02045 0.70804 1.00000
  Hf5 Hf 0.54800 0.68759 0.70804 1.00000
  Hf6 Hf 0.97955 0.83996 0.29196 1.00000
  Hf7 Hf 0.45200 0.16004 0.13959 1.00000
  Hf8 Hf 0.02045 0.31241 0.86041 1.00000
  Hf9 Hf 0.00000 0.50000 0.50000 1.00000
  Hf10 Hf 0.50000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.41362 0.91362 0.82724 1.00000
  Sb2 Sb 0.08638 0.58638 0.17276 1.00000
  Sb3 Sb 0.91362 0.08638 0.50000 1.00000
  Sb4 Sb 0.58638 0.41362 0.50000 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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