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TbMgS2Cl

Alexandria ALEX

Alex-ID: agm019578366 · Space group: P2_1/m (#11)

Basic Information

Formula
TbMgS2Cl
Alex-ID
agm019578366
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
219.12
ų
Cell a
3.7304
Å
Cell b
7.5525
Å
Cell c
7.9819
Å
α angle
77.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMgS2Cl
Tb
2.00 · 20.0%
Mg
2.00 · 20.0%
S
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-2.2379
eV/atom
Corrected total energy
-53.8500
eV
Raw total energy
-51.1962
eV

Electronic Structure

Indirect band gap
1.9481
eV
Direct band gap
2.0786
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2157_spg12

Decomposition

MgCl2 MgS Tb2S3

Computed at

2024-11-15 07:29:47.809154

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: agm019578366).

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 agm019578366
data_agm019578366
_cell_length_a     3.73035
_cell_length_b     7.55247
_cell_length_c     7.98189
_cell_angle_alpha  77.00742
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.11995
_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 0.25000 0.82556 0.73140 1.00000
  Tb2 Tb 0.75000 0.17444 0.26860 1.00000
  Mg1 Mg 0.75000 0.66333 0.34025 1.00000
  Mg2 Mg 0.25000 0.33667 0.65975 1.00000
  S1 S 0.25000 0.89822 0.36549 1.00000
  S2 S 0.75000 0.10178 0.63451 1.00000
  S3 S 0.75000 0.57489 0.66790 1.00000
  S4 S 0.25000 0.42511 0.33210 1.00000
  Cl1 Cl 0.25000 0.22367 0.99543 1.00000
  Cl2 Cl 0.75000 0.77633 0.00457 1.00000
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