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BaV(H3Pd)2

Alexandria ALEX

Alex-ID: agm007467531 · Space group: Cc (#9)

Basic Information

Formula
BaV(H3Pd)2
Alex-ID
agm007467531
Elements
4
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
213.52
ų
Cell a
6.2117
Å
Cell b
6.2117
Å
Cell c
5.8734
Å
α angle
76.27
°
β angle
76.27
°
γ angle
83.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaV(H3Pd)2
Ba
2.00 · 10.0%
V
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-0.2734
eV/atom
Corrected total energy
-87.1989
eV
Raw total energy
-87.1989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.9210
Total magnetisation
0.8733
μB

Additional Information

Prototype ID

ABC2D6_419_spg15

Decomposition

Ba(H2Pd)2 VH2

Computed at

2024-03-26 06:48:02.105240

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: agm007467531).

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 agm007467531
data_agm007467531
_cell_length_a     6.21165
_cell_length_b     6.21165
_cell_length_c     5.87336
_cell_angle_alpha  76.27292
_cell_angle_beta   76.27292
_cell_angle_gamma  83.70217
_cell_volume       213.51789
_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
  Ba1 Ba 0.31900 0.60636 0.89432 1.00000
  Ba2 Ba 0.60636 0.31900 0.39432 1.00000
  V1 V 0.81670 0.91999 0.90829 1.00000
  V2 V 0.91999 0.81670 0.40829 1.00000
  H1 H 0.71857 0.21646 0.88967 1.00000
  H2 H 0.50130 0.99154 0.95120 1.00000
  H3 H 0.99154 0.50130 0.45120 1.00000
  H4 H 0.21646 0.71857 0.38967 1.00000
  H5 H 0.70245 0.64638 0.99360 1.00000
  H6 H 0.11722 0.01263 0.77220 1.00000
  H7 H 0.01263 0.11722 0.27220 1.00000
  H8 H 0.64638 0.70245 0.49360 1.00000
  H9 H 0.97723 0.73768 0.71443 1.00000
  H10 H 0.95263 0.74102 0.12291 1.00000
  H11 H 0.74102 0.95263 0.62291 1.00000
  H12 H 0.73768 0.97723 0.21443 1.00000
  Pd1 Pd 0.45893 0.85727 0.30458 1.00000
  Pd2 Pd 0.09892 0.20270 0.49823 1.00000
  Pd3 Pd 0.20270 0.09892 0.99823 1.00000
  Pd4 Pd 0.85727 0.45893 0.80458 1.00000
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