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Cs2Sc3Cu5Se8

Alexandria ALEX

Alex-ID: agm009489308 · Space group: Cm (#8)

Basic Information

Formula
Cs2Sc3Cu5Se8
Alex-ID
agm009489308
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
410.53
ų
Cell a
7.5302
Å
Cell b
7.5302
Å
Cell c
15.0403
Å
α angle
68.84
°
β angle
68.84
°
γ angle
31.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sc3Cu5Se8
Cs
2.00 · 11.1%
Sc
3.00 · 16.7%
Cu
5.00 · 27.8%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.9593
eV/atom
Corrected total energy
-86.6997
eV
Raw total energy
-86.6997
eV

Electronic Structure

Indirect band gap
0.7001
eV
Direct band gap
0.7062
eV
DOS at Fermi level
-0.0573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D8_1_spg8

Decomposition

Cs3Sc11Se18 CsCu3Se2 Cs(CuSe)3 Cu

Computed at

2024-04-10 17:33:38.334761

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: agm009489308).

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 agm009489308
data_agm009489308
_cell_length_a     7.53023
_cell_length_b     7.53023
_cell_length_c     15.04028
_cell_angle_alpha  68.84438
_cell_angle_beta   68.84438
_cell_angle_gamma  31.27891
_cell_volume       410.52983
_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 0.99370 0.99370 0.99611 1.00000
  Cs2 Cs 0.64184 0.64184 0.57997 1.00000
  Sc1 Sc 0.96762 0.96762 0.39957 1.00000
  Sc2 Sc 0.66808 0.66808 0.17150 1.00000
  Sc3 Sc 0.80184 0.80184 0.78390 1.00000
  Cu1 Cu 0.27829 0.27829 0.99201 1.00000
  Cu2 Cu 0.34201 0.34201 0.61422 1.00000
  Cu3 Cu 0.01106 0.01106 0.77499 1.00000
  Cu4 Cu 0.21746 0.21746 0.33354 1.00000
  Cu5 Cu 0.41445 0.41445 0.24778 1.00000
  Se1 Se 0.41808 0.41808 0.82798 1.00000
  Se2 Se 0.69422 0.69422 0.98338 1.00000
  Se3 Se 0.30101 0.30101 0.15433 1.00000
  Se4 Se 0.18799 0.18799 0.75667 1.00000
  Se5 Se 0.93517 0.93517 0.59644 1.00000
  Se6 Se 0.33262 0.33262 0.42487 1.00000
  Se7 Se 0.61052 0.61052 0.36733 1.00000
  Se8 Se 0.02192 0.02192 0.20889 1.00000
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