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Cs4Y3ScTe8

Alexandria ALEX

Alex-ID: agm004719035 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Y3ScTe8
Alex-ID
agm004719035
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
627.60
ų
Cell a
9.0257
Å
Cell b
10.3118
Å
Cell c
9.0248
Å
α angle
115.96
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Y3ScTe8
Cs
4.00 · 25.0%
Y
3.00 · 18.8%
Sc
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.3550
eV/atom
Corrected total energy
-75.9601
eV
Raw total energy
-75.9601
eV

Electronic Structure

Indirect band gap
1.1338
eV
Direct band gap
1.1338
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

CsScTe2 CsYTe2

Computed at

2023-02-12 03:37:20.707867

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: agm004719035).

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 agm004719035
data_agm004719035
_cell_length_a     9.02571
_cell_length_b     10.31179
_cell_length_c     9.02477
_cell_angle_alpha  115.96225
_cell_angle_beta   120.00345
_cell_angle_gamma  90.00000
_cell_volume       627.60185
_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
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.22360 0.68617 0.96266 1.00000
  Te2 Te 0.22363 0.68619 0.44725 1.00000
  Te3 Te 0.26949 0.30857 0.53898 1.00000
  Te4 Te 0.73906 0.68617 0.96266 1.00000
  Te5 Te 0.26094 0.31383 0.03734 1.00000
  Te6 Te 0.73051 0.69143 0.46102 1.00000
  Te7 Te 0.77637 0.31381 0.55275 1.00000
  Te8 Te 0.77640 0.31383 0.03734 1.00000
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