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VCuH6Pd

Alexandria ALEX

Alex-ID: agm007074445 · Space group: P1 (#1)

Basic Information

Formula
VCuH6Pd
Alex-ID
agm007074445
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
64.12
ų
Cell a
2.8330
Å
Cell b
4.8367
Å
Cell c
5.2690
Å
α angle
115.63
°
β angle
99.93
°
γ angle
85.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuH6Pd
V
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.0102
eV/atom
Corrected total energy
-38.0019
eV
Raw total energy
-38.0019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3368
eV
DOS at Fermi level
0.5917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_243_spg1

Decomposition

H4Pd VH2 Cu

Computed at

2025-05-27 05:19:15

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: agm007074445).

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 agm007074445
data_agm007074445
_cell_length_a     2.83305
_cell_length_b     4.83670
_cell_length_c     5.26902
_cell_angle_alpha  115.62803
_cell_angle_beta   99.92982
_cell_angle_gamma  85.04614
_cell_volume       64.11558
_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 0.81658 0.00313 0.04405 1.00000
  Cu1 Cu 0.39548 0.57855 0.18519 1.00000
  H1 H 0.83293 0.61526 0.00173 1.00000
  H2 H 0.28272 0.80643 0.79485 1.00000
  H3 H 0.38293 0.98069 0.28404 1.00000
  H4 H 0.27445 0.19380 0.97446 1.00000
  H5 H 0.71691 0.04088 0.73774 1.00000
  H6 H 0.85620 0.38521 0.37411 1.00000
  Pd1 Pd 0.44189 0.39621 0.60406 1.00000
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