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ScTlGeS4

Alexandria ALEX

Alex-ID: agm005048751 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ScTlGeS4
Alex-ID
agm005048751
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
348.83
ų
Cell a
6.3026
Å
Cell b
6.6693
Å
Cell c
8.7096
Å
α angle
90.00
°
β angle
107.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlGeS4
Sc
2.00 · 14.3%
Tl
2.00 · 14.3%
Ge
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-1.2650
eV/atom
Corrected total energy
-77.3596
eV
Raw total energy
-72.0519
eV

Electronic Structure

Indirect band gap
1.4966
eV
Direct band gap
1.5079
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_617_spg11

Decomposition

Tl2Ge2S5 Sc2S3

Computed at

2022-07-16 15:59:24.987141

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: agm005048751).

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 agm005048751
data_agm005048751
_cell_length_a     6.30260
_cell_length_b     6.66933
_cell_length_c     8.70960
_cell_angle_alpha  90.00000
_cell_angle_beta   107.67019
_cell_angle_gamma  90.00000
_cell_volume       348.82781
_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
  Sc1 Sc 0.78592 0.75000 0.45160 1.00000
  Sc2 Sc 0.21408 0.25000 0.54840 1.00000
  Tl1 Tl 0.74532 0.75000 0.93740 1.00000
  Tl2 Tl 0.25468 0.25000 0.06260 1.00000
  Ge1 Ge 0.23940 0.75000 0.33909 1.00000
  Ge2 Ge 0.76060 0.25000 0.66091 1.00000
  S1 S 0.00493 0.50355 0.69490 1.00000
  S2 S 0.99507 0.00355 0.30510 1.00000
  S3 S 0.99507 0.49645 0.30510 1.00000
  S4 S 0.00493 0.99645 0.69490 1.00000
  S5 S 0.45113 0.75000 0.17948 1.00000
  S6 S 0.54887 0.25000 0.82052 1.00000
  S7 S 0.47426 0.75000 0.58496 1.00000
  S8 S 0.52574 0.25000 0.41504 1.00000
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