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Mg2VH8Pd

Alexandria ALEX

Alex-ID: agm007240486 · Space group: C2/m (#12)

Basic Information

Formula
Mg2VH8Pd
Alex-ID
agm007240486
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.57
ų
Cell a
4.9060
Å
Cell b
4.9060
Å
Cell c
5.6443
Å
α angle
79.25
°
β angle
79.25
°
γ angle
57.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2VH8Pd
Mg
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1842
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-44.7840
eV
Raw total energy
-44.7840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
3.4527
Total magnetisation
2.7843
μB

Additional Information

Prototype ID

ABC2D8_1046_spg2

Decomposition

MgH6 VH2 MgPd

Computed at

2024-02-08 03:09:10

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: agm007240486).

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 agm007240486
data_agm007240486
_cell_length_a     4.90599
_cell_length_b     4.90599
_cell_length_c     5.64432
_cell_angle_alpha  79.24820
_cell_angle_beta   79.24820
_cell_angle_gamma  57.19096
_cell_volume       111.57350
_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 0.31610 0.31610 0.16820 1.00000
  Mg2 Mg 0.68390 0.68390 0.83180 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.19210 0.19210 0.49176 1.00000
  H2 H 0.73948 0.24375 0.75707 1.00000
  H3 H 0.24375 0.73948 0.75707 1.00000
  H4 H 0.80790 0.80790 0.50824 1.00000
  H5 H 0.26052 0.75625 0.24293 1.00000
  H6 H 0.75625 0.26052 0.24293 1.00000
  H7 H 0.21056 0.21056 0.90295 1.00000
  H8 H 0.78944 0.78944 0.09705 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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