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VH8Ir2Pd

Alexandria ALEX

Alex-ID: agm007199907 · Space group: P1 (#1)

Basic Information

Formula
VH8Ir2Pd
Alex-ID
agm007199907
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.99
ų
Cell a
4.3310
Å
Cell b
5.1612
Å
Cell c
5.0421
Å
α angle
78.62
°
β angle
68.37
°
γ angle
63.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH8Ir2Pd
V
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
0.0102
eV/atom
Corrected total energy
-57.8295
eV
Raw total energy
-57.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.3440
Total magnetisation
2.0590
μB

Additional Information

Prototype ID

ABC2D8_1431_spg1

Decomposition

H4Pd VH2 VIr3 H2

Computed at

2024-03-26 10:50:24.854399

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: agm007199907).

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 agm007199907
data_agm007199907
_cell_length_a     4.33101
_cell_length_b     5.16123
_cell_length_c     5.04206
_cell_angle_alpha  78.62432
_cell_angle_beta   68.37401
_cell_angle_gamma  63.87896
_cell_volume       93.98971
_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
  V1 V 0.98006 0.54009 0.52070 1.00000
  H1 H 0.29242 0.70536 0.17845 1.00000
  H2 H 0.05428 0.82325 0.67054 1.00000
  H3 H 0.61204 0.42349 0.81379 1.00000
  H4 H 0.16628 0.38935 0.85393 1.00000
  H5 H 0.71019 0.91864 0.04742 1.00000
  H6 H 0.49385 0.83556 0.67801 1.00000
  H7 H 0.45211 0.20728 0.40564 1.00000
  H8 H 0.93035 0.21871 0.42158 1.00000
  Ir1 Ir 0.36199 0.90945 0.35268 1.00000
  Ir2 Ir 0.59537 0.12071 0.72561 1.00000
  Pd1 Pd 0.76852 0.35609 0.11861 1.00000
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