Navigation

HEAS Data Platform · Materials Science Database

VMoPd

Alexandria ALEX

Alex-ID: agm005703203 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
VMoPd
Alex-ID
agm005703203
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
89.46
ų
Cell a
3.1353
Å
Cell b
3.1354
Å
Cell c
9.1006
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VMoPd
V
2.00 · 33.3%
Mo
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.1541
eV/atom
Corrected total energy
-51.2098
eV
Raw total energy
-51.2098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10608_spg129

Decomposition

VMo2 VPd2

Computed at

2023-06-19 13:07:48.662187

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: agm005703203).

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 agm005703203
data_agm005703203
_cell_length_a     3.13534
_cell_length_b     3.13536
_cell_length_c     9.10064
_cell_angle_alpha  90.00517
_cell_angle_beta   90.00215
_cell_angle_gamma  90.00012
_cell_volume       89.46308
_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 0.74986 0.24974 0.25521 1.00000
  V2 V 0.25014 0.75026 0.74479 1.00000
  Mo1 Mo 0.24995 0.74993 0.08522 1.00000
  Mo2 Mo 0.75005 0.25007 0.91478 1.00000
  Pd1 Pd 0.75003 0.25007 0.59580 1.00000
  Pd2 Pd 0.24997 0.74993 0.40420 1.00000
Get direct link