Navigation

HEAS Data Platform · Materials Science Database

V3Zn12Mo

Alexandria ALEX

Alex-ID: agm045554585 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
V3Zn12Mo
Alex-ID
agm045554585
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
225.63
ų
Cell a
3.8329
Å
Cell b
3.8329
Å
Cell c
15.3582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Zn12Mo
V
3.00 · 18.8%
Zn
12.00 · 75.0%
Mo
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-54.1766
eV
Raw total energy
-54.1766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3152
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

V3Zn12Mo

Computed at

2025-01-07 04:39:49

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: agm045554585).

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 agm045554585
data_agm045554585
_cell_length_a     3.83294
_cell_length_b     3.83294
_cell_length_c     15.35822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.63368
_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 0.25113 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.50000 0.50000 0.74887 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.25200 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.00000 0.00000 0.74800 1.00000
  Zn5 Zn 0.00000 0.50000 0.12788 1.00000
  Zn6 Zn 0.00000 0.50000 0.37573 1.00000
  Zn7 Zn 0.00000 0.50000 0.62427 1.00000
  Zn8 Zn 0.00000 0.50000 0.87212 1.00000
  Zn9 Zn 0.50000 0.00000 0.12788 1.00000
  Zn10 Zn 0.50000 0.00000 0.37573 1.00000
  Zn11 Zn 0.50000 0.00000 0.62427 1.00000
  Zn12 Zn 0.50000 0.00000 0.87212 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
Get direct link