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HfVPH

Alexandria ALEX

Alex-ID: agm073034591 · Space group: Pnma (#62)

Basic Information

Formula
HfVPH
Alex-ID
agm073034591
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
193.50
ų
Cell a
3.3374
Å
Cell b
7.4219
Å
Cell c
7.8120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfVPH
Hf
4.00 · 25.0%
V
4.00 · 25.0%
P
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.7924
eV/atom
Corrected total energy
-123.5644
eV
Raw total energy
-123.5644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.6751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_30_spg62

Decomposition

HfPH VH2 HfVP

Computed at

2024-10-29 02:39:07

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: agm073034591).

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 agm073034591
data_agm073034591
_cell_length_a     3.33737
_cell_length_b     7.42187
_cell_length_c     7.81202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.49972
_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 0.25000 0.05560 0.82994 1.00000
  Hf2 Hf 0.75000 0.94440 0.17006 1.00000
  Hf3 Hf 0.75000 0.44440 0.32994 1.00000
  Hf4 Hf 0.25000 0.55560 0.67006 1.00000
  V1 V 0.25000 0.15833 0.45933 1.00000
  V2 V 0.75000 0.84167 0.54067 1.00000
  V3 V 0.75000 0.34167 0.95933 1.00000
  V4 V 0.25000 0.65833 0.04067 1.00000
  P1 P 0.25000 0.22529 0.15423 1.00000
  P2 P 0.75000 0.77471 0.84577 1.00000
  P3 P 0.75000 0.27471 0.65423 1.00000
  P4 P 0.25000 0.72529 0.34577 1.00000
  H1 H 0.75000 0.04002 0.40862 1.00000
  H2 H 0.25000 0.95998 0.59138 1.00000
  H3 H 0.25000 0.45998 0.90862 1.00000
  H4 H 0.75000 0.54002 0.09138 1.00000
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