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Hf2VH7

Alexandria ALEX

Alex-ID: agm006207671 · Space group: R-3m (#166)

Basic Information

Formula
Hf2VH7
Alex-ID
agm006207671
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.44
ų
Cell a
4.4171
Å
Cell b
4.4171
Å
Cell c
6.4119
Å
α angle
110.09
°
β angle
69.88
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2VH7
H
7.00 · 70.0%
Hf
2.00 · 20.0%
V
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.2892
eV/atom
Corrected total energy
-54.5958
eV
Raw total energy
-54.5958
eV

Electronic Structure

Indirect band gap
0.7436
eV
Direct band gap
1.0852
eV
DOS at Fermi level
-0.0709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Hf(VH3)2 Hf4H15 HfH2

Computed at

2024-02-06 12:22:52

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: agm006207671).

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 agm006207671
data_agm006207671
_cell_length_a     4.41712
_cell_length_b     4.41709
_cell_length_c     6.41185
_cell_angle_alpha  110.08879
_cell_angle_beta   69.88475
_cell_angle_gamma  119.99850
_cell_volume       99.44437
_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
  H1 H 0.09165 0.77483 0.17932 1.00000
  H2 H 0.85485 0.93673 0.81430 1.00000
  H3 H 0.39260 0.47450 0.81439 1.00000
  H4 H 0.09176 0.23698 0.17921 1.00000
  H5 H 0.47319 0.85539 0.49680 1.00000
  H6 H 0.55392 0.23708 0.17929 1.00000
  H7 H 0.85469 0.47459 0.81444 1.00000
  Hf1 Hf 0.36530 0.96389 0.82061 1.00000
  Hf2 Hf 0.58118 0.74762 0.17300 1.00000
  V1 V 0.97326 0.35579 0.99680 1.00000
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