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MgVSn

Alexandria ALEX

Alex-ID: agm002344827 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
MgVSn
Alex-ID
agm002344827
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
174.83
ų
Cell a
3.1828
Å
Cell b
7.9643
Å
Cell c
7.9643
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVSn
Mg
3.00 · 33.3%
Sn
3.00 · 33.3%
V
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3491
eV/atom
Formation energy
0.2217
eV/atom
Corrected total energy
-42.1530
eV
Raw total energy
-42.1530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9747
Total magnetisation
6.3771
μB

Additional Information

Prototype ID

ABC_62_spg189

Decomposition

VSn2 V3Sn Mg2Sn

Computed at

2019-02-08 16:15:49

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: agm002344827).

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 agm002344827
data_agm002344827
_cell_length_a     3.18277
_cell_length_b     7.96426
_cell_length_c     7.96426
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.83446
_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 0.50000 0.00000 0.70024 1.00000
  Mg2 Mg 0.50000 0.70024 0.00000 1.00000
  Mg3 Mg 0.50000 0.29976 0.29976 1.00000
  Sn1 Sn 0.50000 0.66667 0.33333 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.33333 0.66667 1.00000
  V1 V 0.00000 0.36591 0.00000 1.00000
  V2 V 0.00000 0.63409 0.63409 1.00000
  V3 V 0.00000 0.00000 0.36591 1.00000
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