Navigation

HEAS Data Platform · Materials Science Database

Mg6Zr8V

Alexandria ALEX

Alex-ID: agm072850784 · Space group: P-1 (#2)

Basic Information

Formula
Mg6Zr8V
Alex-ID
agm072850784
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.85
ų
Cell a
5.9339
Å
Cell b
7.7568
Å
Cell c
7.8572
Å
α angle
85.54
°
β angle
82.15
°
γ angle
67.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Zr8V
Mg
6.00 · 40.0%
Zr
8.00 · 53.3%
V
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0782
eV/atom
Corrected total energy
-85.8983
eV
Raw total energy
-85.8983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.4706
Total magnetisation
1.2401
μB

Additional Information

Prototype ID

AB6C8_66_spg148

Decomposition

Mg3Zr4 V

Computed at

2024-10-06 17:56:15.922192

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: agm072850784).

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 agm072850784
data_agm072850784
_cell_length_a     5.93394
_cell_length_b     7.75677
_cell_length_c     7.85723
_cell_angle_alpha  85.53625
_cell_angle_beta   82.14742
_cell_angle_gamma  67.91909
_cell_volume       331.84809
_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
  Mg1 Mg 0.74849 0.62154 0.46752 1.00000
  Mg2 Mg 0.79724 0.20738 0.58723 1.00000
  Mg3 Mg 0.59052 0.41415 0.22674 1.00000
  Mg4 Mg 0.25151 0.37846 0.53248 1.00000
  Mg5 Mg 0.20276 0.79262 0.41277 1.00000
  Mg6 Mg 0.40948 0.58585 0.77326 1.00000
  Zr1 Zr 0.12819 0.18208 0.23776 1.00000
  Zr2 Zr 0.87181 0.81792 0.76224 1.00000
  Zr3 Zr 0.67765 0.00835 0.30164 1.00000
  Zr4 Zr 0.50511 0.80167 0.06094 1.00000
  Zr5 Zr 0.92757 0.38913 0.88678 1.00000
  Zr6 Zr 0.32235 0.99165 0.69836 1.00000
  Zr7 Zr 0.49489 0.19833 0.93906 1.00000
  Zr8 Zr 0.07243 0.61087 0.11322 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
Get direct link