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Mg2VZn

Alexandria ALEX

Alex-ID: agm002852633 · Space group: I-42d (#122)

Basic Information

Formula
Mg2VZn
Alex-ID
agm002852633
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
157.41
ų
Cell a
7.5172
Å
Cell b
7.5172
Å
Cell c
6.0011
Å
α angle
51.22
°
β angle
51.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2VZn
Zn
2.00 · 25.0%
Mg
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5525
eV/atom
Formation energy
0.4966
eV/atom
Corrected total energy
-23.1990
eV
Raw total energy
-23.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2433
Total magnetisation
6.0379
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mg2Zn V

Computed at

2020-07-03 08:15:49

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: agm002852633).

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 agm002852633
data_agm002852633
_cell_length_a     7.51720
_cell_length_b     7.51720
_cell_length_c     6.00112
_cell_angle_alpha  51.22112
_cell_angle_beta   51.22112
_cell_angle_gamma  90.00000
_cell_volume       157.40666
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.65081 0.12500 0.25000 1.00000
  Mg2 Mg 0.09919 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.34919 0.75000 1.00000
  Mg4 Mg 0.87500 0.90081 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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