Navigation

HEAS Data Platform · Materials Science Database

Tb2MgS4

Alexandria ALEX

Alex-ID: agm096658950 · Space group: P2/m (#10)

Basic Information

Formula
Tb2MgS4
Alex-ID
agm096658950
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
168.97
ų
Cell a
6.4406
Å
Cell b
3.8854
Å
Cell c
6.7574
Å
α angle
90.00
°
β angle
92.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MgS4
Tb
2.00 · 28.6%
Mg
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-2.1666
eV/atom
Corrected total energy
-42.5355
eV
Raw total energy
-39.8816
eV

Electronic Structure

Indirect band gap
1.6384
eV
Direct band gap
1.6384
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Tb2S3 MgS

Computed at

2025-04-10 21:53:32

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: agm096658950).

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 agm096658950
data_agm096658950
_cell_length_a     6.44059
_cell_length_b     3.88544
_cell_length_c     6.75742
_cell_angle_alpha  90.00000
_cell_angle_beta   92.21922
_cell_angle_gamma  90.00000
_cell_volume       168.97470
_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
  Tb1 Tb 0.00032 0.50000 0.00035 1.00000
  Tb2 Tb 0.99960 0.00000 0.50018 1.00000
  Mg1 Mg 0.50022 0.50000 0.99932 1.00000
  S1 S 0.26126 0.00000 0.16228 1.00000
  S2 S 0.23551 0.50000 0.68262 1.00000
  S3 S 0.76414 0.50000 0.31731 1.00000
  S4 S 0.73894 0.00000 0.83795 1.00000
Get direct link