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HEAS Data Platform · Materials Science Database

MgVNiS4

Alexandria ALEX

Alex-ID: agm005273510 · Space group: Imma (#74)

Basic Information

Formula
MgVNiS4
Alex-ID
agm005273510
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
255.17
ų
Cell a
7.1690
Å
Cell b
7.1690
Å
Cell c
7.1690
Å
α angle
122.21
°
β angle
120.37
°
γ angle
87.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVNiS4
Mg
2.00 · 14.3%
V
2.00 · 14.3%
Ni
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-1.1085
eV/atom
Corrected total energy
-81.5322
eV
Raw total energy
-76.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.4081
Total magnetisation
2.9767
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

V5S8 Ni3S4 Mg(VS2)4 MgS

Computed at

2023-05-06 17:53:45.184272

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: agm005273510).

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 agm005273510
data_agm005273510
_cell_length_a     7.16903
_cell_length_b     7.16903
_cell_length_c     7.16903
_cell_angle_alpha  122.20644
_cell_angle_beta   120.37082
_cell_angle_gamma  87.78979
_cell_volume       255.16876
_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 0.87294 0.12294 0.75000 1.00000
  Mg2 Mg 0.12706 0.87706 0.25000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  S1 S 0.75015 0.26818 0.48196 1.00000
  S2 S 0.26554 0.29880 0.53326 1.00000
  S3 S 0.26554 0.73227 0.96674 1.00000
  S4 S 0.71378 0.73182 0.98196 1.00000
  S5 S 0.73446 0.26773 0.03326 1.00000
  S6 S 0.28622 0.26818 0.01804 1.00000
  S7 S 0.24985 0.73182 0.51804 1.00000
  S8 S 0.73446 0.70120 0.46674 1.00000
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