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AlV(H4Pd)2

Alexandria ALEX

Alex-ID: agm007156928 · Space group: P-1 (#2)

Basic Information

Formula
AlV(H4Pd)2
Alex-ID
agm007156928
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.40
ų
Cell a
4.2104
Å
Cell b
5.1757
Å
Cell c
4.8771
Å
α angle
102.11
°
β angle
88.86
°
γ angle
77.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV(H4Pd)2
Al
1.00 · 8.3%
V
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-48.9029
eV
Raw total energy
-48.9029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
3.5525
Total magnetisation
2.0218
μB

Additional Information

Prototype ID

ABC2D8_310_spg2

Decomposition

VH2 AlPd2 H2

Computed at

2024-01-28 11:56:47.163035

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: agm007156928).

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 agm007156928
data_agm007156928
_cell_length_a     4.21043
_cell_length_b     5.17566
_cell_length_c     4.87713
_cell_angle_alpha  102.10578
_cell_angle_beta   88.85605
_cell_angle_gamma  77.94412
_cell_volume       101.39951
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  H1 H 0.33766 0.12325 0.69741 1.00000
  H2 H 0.70320 0.74986 0.87056 1.00000
  H3 H 0.66234 0.87675 0.30259 1.00000
  H4 H 0.26542 0.52572 0.67693 1.00000
  H5 H 0.73458 0.47428 0.32307 1.00000
  H6 H 0.80387 0.22214 0.78044 1.00000
  H7 H 0.19613 0.77786 0.21956 1.00000
  H8 H 0.29680 0.25014 0.12944 1.00000
  Pd1 Pd 0.43410 0.77527 0.57332 1.00000
  Pd2 Pd 0.56590 0.22473 0.42668 1.00000
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