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Sc2Tl2Se5

Alexandria ALEX

Alex-ID: agm009844707 · Space group: Cmce (#64)

Basic Information

Formula
Sc2Tl2Se5
Alex-ID
agm009844707
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
456.61
ų
Cell a
8.7721
Å
Cell b
8.7721
Å
Cell c
7.4532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Tl2Se5
Sc
4.00 · 22.2%
Tl
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
-0.9040
eV/atom
Corrected total energy
-85.9690
eV
Raw total energy
-85.9690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
11.8189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_267_spg64

Decomposition

ScTlSe2 Se

Computed at

2024-07-13 09:57:36.584221

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: agm009844707).

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 agm009844707
data_agm009844707
_cell_length_a     8.77213
_cell_length_b     8.77213
_cell_length_c     7.45323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.23659
_cell_volume       456.61089
_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 0.14847 0.14847 0.34353 1.00000
  Sc2 Sc 0.85153 0.85153 0.65647 1.00000
  Sc3 Sc 0.35153 0.35153 0.84353 1.00000
  Sc4 Sc 0.64847 0.64847 0.15647 1.00000
  Tl1 Tl 0.79201 0.20799 0.00000 1.00000
  Tl2 Tl 0.29201 0.70799 0.50000 1.00000
  Tl3 Tl 0.20799 0.79201 0.00000 1.00000
  Tl4 Tl 0.70799 0.29201 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.23995 0.45940 0.15272 1.00000
  Se4 Se 0.54060 0.76005 0.84728 1.00000
  Se5 Se 0.04060 0.26005 0.65272 1.00000
  Se6 Se 0.73995 0.95940 0.34728 1.00000
  Se7 Se 0.76005 0.54060 0.84728 1.00000
  Se8 Se 0.45940 0.23995 0.15272 1.00000
  Se9 Se 0.95940 0.73995 0.34728 1.00000
  Se10 Se 0.26005 0.04060 0.65272 1.00000
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