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V8ZnMo6

Alexandria ALEX

Alex-ID: agm072376451 · Space group: R-3 (#148)

Basic Information

Formula
V8ZnMo6
Alex-ID
agm072376451
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
224.86
ų
Cell a
6.6900
Å
Cell b
6.6900
Å
Cell c
6.6900
Å
α angle
62.79
°
β angle
62.79
°
γ angle
62.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8ZnMo6
V
8.00 · 53.3%
Zn
1.00 · 6.7%
Mo
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3034
eV/atom
Formation energy
0.1842
eV/atom
Corrected total energy
-136.4502
eV
Raw total energy
-136.4502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.7724
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

V4Mo3 VZn3 VMo

Computed at

2024-10-08 11:02:52.344671

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: agm072376451).

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 agm072376451
data_agm072376451
_cell_length_a     6.68999
_cell_length_b     6.68999
_cell_length_c     6.68999
_cell_angle_alpha  62.79205
_cell_angle_beta   62.79205
_cell_angle_gamma  62.79205
_cell_volume       224.86377
_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 0.24807 0.24807 0.24807 1.00000
  V2 V 0.75193 0.75193 0.75193 1.00000
  V3 V 0.88412 0.12339 0.37849 1.00000
  V4 V 0.37849 0.88412 0.12339 1.00000
  V5 V 0.12339 0.37849 0.88412 1.00000
  V6 V 0.11588 0.87661 0.62151 1.00000
  V7 V 0.62151 0.11588 0.87661 1.00000
  V8 V 0.87661 0.62151 0.11588 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.13860 0.62164 0.38405 1.00000
  Mo2 Mo 0.38405 0.13860 0.62164 1.00000
  Mo3 Mo 0.62164 0.38405 0.13860 1.00000
  Mo4 Mo 0.86140 0.37836 0.61595 1.00000
  Mo5 Mo 0.61595 0.86140 0.37836 1.00000
  Mo6 Mo 0.37836 0.61595 0.86140 1.00000
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