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ScTlCuSe2

Alexandria ALEX

Alex-ID: agm004994875 · Space group: P2/c (#13)

Basic Information

Formula
ScTlCuSe2
Alex-ID
agm004994875
Elements
4
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
267.48
ų
Cell a
5.6572
Å
Cell b
7.2236
Å
Cell c
6.8555
Å
α angle
107.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlCuSe2
Sc
2.00 · 20.0%
Tl
2.00 · 20.0%
Cu
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3302
eV/atom
Formation energy
-0.6734
eV/atom
Corrected total energy
-46.4122
eV
Raw total energy
-46.4122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1547_spg13

Decomposition

ScTlSe2 Cu

Computed at

2022-07-05 02:23:24.789193

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: agm004994875).

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 agm004994875
data_agm004994875
_cell_length_a     5.65719
_cell_length_b     7.22364
_cell_length_c     6.85545
_cell_angle_alpha  107.29803
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.48080
_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 0.49974 0.00000 0.25000 1.00000
  Sc2 Sc 0.50026 0.00000 0.75000 1.00000
  Tl1 Tl 0.20894 0.50000 0.75000 1.00000
  Tl2 Tl 0.79106 0.50000 0.25000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.71008 0.76397 0.92495 1.00000
  Se2 Se 0.71008 0.23603 0.57505 1.00000
  Se3 Se 0.28992 0.76397 0.42495 1.00000
  Se4 Se 0.28992 0.23603 0.07505 1.00000
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