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V2MoPd

Alexandria ALEX

Alex-ID: agm005709505 · Space group: P4/nmm (#129)

Basic Information

Formula
V2MoPd
Alex-ID
agm005709505
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
116.46
ų
Cell a
3.0771
Å
Cell b
3.0771
Å
Cell c
12.3002
Å
α angle
90.00
°
β angle
89.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2MoPd
V
4.00 · 50.0%
Mo
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.1692
eV/atom
Corrected total energy
-69.8761
eV
Raw total energy
-69.8761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
9.0285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5722_spg129

Decomposition

V3Pd2 V2Mo3 VPd2

Computed at

2023-07-13 17:28:03.462053

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: agm005709505).

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 agm005709505
data_agm005709505
_cell_length_a     3.07712
_cell_length_b     3.07706
_cell_length_c     12.30018
_cell_angle_alpha  90.00000
_cell_angle_beta   89.93186
_cell_angle_gamma  90.00000
_cell_volume       116.46372
_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 0.24888 0.25000 0.69399 1.00000
  V2 V 0.75112 0.75000 0.30601 1.00000
  V3 V 0.25001 0.25000 0.93658 1.00000
  V4 V 0.74999 0.75000 0.06342 1.00000
  Mo1 Mo 0.25040 0.25000 0.18474 1.00000
  Mo2 Mo 0.74960 0.75000 0.81526 1.00000
  Pd1 Pd 0.25041 0.25000 0.42446 1.00000
  Pd2 Pd 0.74959 0.75000 0.57554 1.00000
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