Navigation

HEAS Data Platform · Materials Science Database

MgTlNiS3

Alexandria ALEX

Alex-ID: agm002287239 · Space group: Cmcm (#63)

Basic Information

Formula
MgTlNiS3
Alex-ID
agm002287239
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
263.32
ų
Cell a
3.7496
Å
Cell b
7.5080
Å
Cell c
9.6595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlNiS3
Mg
2.00 · 16.7%
Ni
2.00 · 16.7%
Tl
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.8702
eV/atom
Corrected total energy
-54.6965
eV
Raw total energy
-50.7157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
7.8018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

TlNi2S3 Tl2S Tl2S5 MgS

Computed at

2019-01-04 17:48:25

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: agm002287239).

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 agm002287239
data_agm002287239
_cell_length_a     3.74959
_cell_length_b     7.50796
_cell_length_c     9.65950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.45600
_cell_volume       263.32236
_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
  Ni1 Ni 0.49303 0.98516 0.75000 1.00000
  Ni2 Ni 0.50697 0.01484 0.25000 1.00000
  Tl1 Tl 0.24092 0.48198 0.25000 1.00000
  Tl2 Tl 0.75908 0.51802 0.75000 1.00000
  S1 S 0.39063 0.78112 0.58390 1.00000
  S2 S 0.60937 0.21888 0.41610 1.00000
  S3 S 0.60937 0.21888 0.08390 1.00000
  S4 S 0.07476 0.14886 0.75000 1.00000
  S5 S 0.92524 0.85114 0.25000 1.00000
  S6 S 0.39063 0.78112 0.91610 1.00000
Get direct link