Mg(VS2)4

Alexandria ALEX

Alex-ID: agm059487565 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula

Mg(VS2)4

Alex-ID

agm059487565

Elements

Sites

Space group

P6_3/mmc (#194)

Crystal system

hexagonal

Volume

457.15

Å³

Cell a

6.3977

Cell b

6.3977

Cell c

12.8967

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(VS2)4

2.00 · 7.7%

8.00 · 30.8%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4306

eV/atom

Corrected total energy

-179.3736

Raw total energy

-168.7582

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0592

DOS at Fermi level

18.3917

Total magnetisation

-0.0029

μB

Additional Information

Prototype ID

AB4C8_276_spg194

Decomposition

Mg(VS2)4

Computed at

2025-03-29 13:26:39

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: agm059487565).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm059487565
data_agm059487565
_cell_length_a     6.39770
_cell_length_b     6.39770
_cell_length_c     12.89673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       457.14870
_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 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.25000 1.00000
  V2 V 0.00000 0.00000 0.75000 1.00000
  V3 V 0.50642 0.01284 0.25000 1.00000
  V4 V 0.98716 0.49358 0.25000 1.00000
  V5 V 0.50642 0.49358 0.25000 1.00000
  V6 V 0.49358 0.98716 0.75000 1.00000
  V7 V 0.01284 0.50642 0.75000 1.00000
  V8 V 0.49358 0.50642 0.75000 1.00000
  S1 S 0.33333 0.66667 0.86704 1.00000
  S2 S 0.66667 0.33333 0.13296 1.00000
  S3 S 0.66667 0.33333 0.36704 1.00000
  S4 S 0.33333 0.66667 0.63296 1.00000
  S5 S 0.16783 0.83217 0.36324 1.00000
  S6 S 0.16783 0.33565 0.36324 1.00000
  S7 S 0.66435 0.83217 0.36324 1.00000
  S8 S 0.83217 0.16783 0.63676 1.00000
  S9 S 0.83217 0.66435 0.63676 1.00000
  S10 S 0.33565 0.16783 0.63676 1.00000
  S11 S 0.83217 0.16783 0.86324 1.00000
  S12 S 0.83217 0.66435 0.86324 1.00000
  S13 S 0.33565 0.16783 0.86324 1.00000
  S14 S 0.16783 0.83217 0.13676 1.00000
  S15 S 0.16783 0.33565 0.13676 1.00000
  S16 S 0.66435 0.83217 0.13676 1.00000

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