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MgV(H4Pd)2

Alexandria ALEX

Alex-ID: agm007621661 · Space group: P-1 (#2)

Basic Information

Formula
MgV(H4Pd)2
Alex-ID
agm007621661
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.58
ų
Cell a
4.5248
Å
Cell b
5.0666
Å
Cell c
4.9696
Å
α angle
106.74
°
β angle
87.91
°
γ angle
115.94
°

Composition

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

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-0.0973
eV/atom
Corrected total energy
-48.1845
eV
Raw total energy
-48.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0742
eV
DOS at Fermi level
2.4659
Total magnetisation
2.6727
μB

Additional Information

Prototype ID

ABC2D8_1151_spg2

Decomposition

Mg(HPd)2 VH2 H2

Computed at

2025-04-28 18:33:22

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: agm007621661).

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 agm007621661
data_agm007621661
_cell_length_a     4.52476
_cell_length_b     5.06657
_cell_length_c     4.96961
_cell_angle_alpha  106.73634
_cell_angle_beta   87.90616
_cell_angle_gamma  115.94346
_cell_volume       97.57710
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  H1 H 0.07145 0.74364 0.60641 1.00000
  H2 H 0.21756 0.71063 0.13532 1.00000
  H3 H 0.92855 0.25636 0.39359 1.00000
  H4 H 0.44000 0.22247 0.27989 1.00000
  H5 H 0.56000 0.77753 0.72011 1.00000
  H6 H 0.30682 0.22256 0.74986 1.00000
  H7 H 0.69318 0.77744 0.25014 1.00000
  H8 H 0.78244 0.28937 0.86468 1.00000
  Pd1 Pd 0.83469 0.50185 0.25569 1.00000
  Pd2 Pd 0.16531 0.49815 0.74431 1.00000
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