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ScTl2(CuS2)2

Alexandria ALEX

Alex-ID: agm004559720 · Space group: C2/m (#12)

Basic Information

Formula
ScTl2(CuS2)2
Alex-ID
agm004559720
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.58
ų
Cell a
3.7611
Å
Cell b
7.6397
Å
Cell c
7.2813
Å
α angle
107.05
°
β angle
104.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTl2(CuS2)2
Sc
1.00 · 11.1%
Tl
2.00 · 22.2%
Cu
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.0293
eV/atom
Corrected total energy
-45.1579
eV
Raw total energy
-42.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_201_spg12

Decomposition

Tl(CuS)2 ScTlS2

Computed at

2022-06-19 22:00:09.833396

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: agm004559720).

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 agm004559720
data_agm004559720
_cell_length_a     3.76107
_cell_length_b     7.63970
_cell_length_c     7.28125
_cell_angle_alpha  107.05090
_cell_angle_beta   104.96748
_cell_angle_gamma  90.00000
_cell_volume       192.58235
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.13329 0.55590 0.26658 1.00000
  Tl2 Tl 0.86671 0.44410 0.73342 1.00000
  Cu1 Cu 0.67959 0.98574 0.35917 1.00000
  Cu2 Cu 0.32041 0.01426 0.64083 1.00000
  S1 S 0.19555 0.16889 0.39110 1.00000
  S2 S 0.80445 0.83111 0.60890 1.00000
  S3 S 0.52074 0.77788 0.04148 1.00000
  S4 S 0.47926 0.22212 0.95852 1.00000
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