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Cs2ScGeTe4

Alexandria ALEX

Alex-ID: agm004767390 · Space group: Fddd (#70)

Basic Information

Formula
Cs2ScGeTe4
Alex-ID
agm004767390
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
743.21
ų
Cell a
6.9508
Å
Cell b
8.5013
Å
Cell c
14.2133
Å
α angle
84.26
°
β angle
75.85
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ScGeTe4
Cs
4.00 · 25.0%
Sc
2.00 · 12.5%
Ge
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-0.8149
eV/atom
Corrected total energy
-63.4946
eV
Raw total energy
-63.4946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7956
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs3GeTe3 Cs4GeTe6 CsScGeTe3 Cs3Sc11Te18

Computed at

2022-07-20 02:13:13.468409

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: agm004767390).

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 agm004767390
data_agm004767390
_cell_length_a     6.95075
_cell_length_b     8.50125
_cell_length_c     14.21327
_cell_angle_alpha  84.26313
_cell_angle_beta   75.84675
_cell_angle_gamma  65.87006
_cell_volume       743.21065
_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 0.18039 0.00000 0.63921 1.00000
  Cs2 Cs 0.81961 0.00000 0.36079 1.00000
  Cs3 Cs 0.56961 0.50000 0.86079 1.00000
  Cs4 Cs 0.93039 0.50000 0.13921 1.00000
  Sc1 Sc 0.75000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.30104 0.79849 0.10805 1.00000
  Te2 Te 0.20758 0.20151 0.89195 1.00000
  Te3 Te 0.90047 0.79849 0.89195 1.00000
  Te4 Te 0.59091 0.20151 0.10805 1.00000
  Te5 Te 0.44896 0.70151 0.39195 1.00000
  Te6 Te 0.54242 0.29849 0.60805 1.00000
  Te7 Te 0.84953 0.70151 0.60805 1.00000
  Te8 Te 0.15909 0.29849 0.39195 1.00000
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