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V5Mo4Au

Alexandria ALEX

Alex-ID: agm006118714 · Space group: P4/mmm (#123)

Basic Information

Formula
V5Mo4Au
Alex-ID
agm006118714
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
148.50
ų
Cell a
3.1060
Å
Cell b
3.1060
Å
Cell c
15.3931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Mo4Au
V
5.00 · 50.0%
Mo
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.0824
eV/atom
Corrected total energy
-93.0187
eV
Raw total energy
-93.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.7915
Total magnetisation
1.2279
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

VMo Au V3Au2

Computed at

2023-10-18 07:43:52

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: agm006118714).

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 agm006118714
data_agm006118714
_cell_length_a     3.10600
_cell_length_b     3.10600
_cell_length_c     15.39312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.50125
_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 0.50000 0.50000 0.11158 1.00000
  V2 V 0.50000 0.50000 0.30197 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.50000 0.50000 0.69803 1.00000
  V5 V 0.50000 0.50000 0.88842 1.00000
  Mo1 Mo 0.00000 0.00000 0.20165 1.00000
  Mo2 Mo 0.00000 0.00000 0.40099 1.00000
  Mo3 Mo 0.00000 0.00000 0.59901 1.00000
  Mo4 Mo 0.00000 0.00000 0.79835 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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