Navigation

HEAS Data Platform · Materials Science Database

MgNiS

Alexandria ALEX

Alex-ID: agm003101002 · Space group: P1 (#1)

Basic Information

Formula
MgNiS
Alex-ID
agm003101002
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
107.93
ų
Cell a
7.4039
Å
Cell b
4.0567
Å
Cell c
4.9754
Å
α angle
127.54
°
β angle
88.89
°
γ angle
109.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNiS
Ni
2.00 · 33.3%
Mg
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3456
eV/atom
Formation energy
-0.8311
eV/atom
Corrected total energy
-27.9983
eV
Raw total energy
-26.6714
eV

Electronic Structure

Indirect band gap
0.1070
eV
Direct band gap
0.3800
eV
DOS at Fermi level
0.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2362_spg1

Decomposition

Ni MgS

Computed at

2015-04-10 15:16:16

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: agm003101002).

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 agm003101002
data_agm003101002
_cell_length_a     7.40392
_cell_length_b     4.05671
_cell_length_c     4.97536
_cell_angle_alpha  127.53834
_cell_angle_beta   88.88590
_cell_angle_gamma  109.80545
_cell_volume       107.92756
_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
  Ni1 Ni 0.85948 0.88393 0.44246 1.00000
  Ni2 Ni 0.85579 0.06326 0.03187 1.00000
  Mg1 Mg 0.59219 0.22469 0.81600 1.00000
  Mg2 Mg 0.14749 0.77759 0.10554 1.00000
  S1 S 0.89733 0.51173 0.58315 1.00000
  S2 S 0.36998 0.50566 0.22291 1.00000
Get direct link