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Sc8GeAs4Se3

Alexandria ALEX

Alex-ID: agm063482415 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc8GeAs4Se3
Alex-ID
agm063482415
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
330.79
ų
Cell a
7.7611
Å
Cell b
7.7611
Å
Cell c
7.7611
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8GeAs4Se3
Sc
8.00 · 50.0%
Ge
1.00 · 6.3%
As
4.00 · 25.0%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.4434
eV/atom
Corrected total energy
-107.4347
eV
Raw total energy
-107.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Sc4As3Se Sc4GeAsSe2

Computed at

2025-01-25 03:15:42

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: agm063482415).

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 agm063482415
data_agm063482415
_cell_length_a     7.76109
_cell_length_b     7.76109
_cell_length_c     7.76109
_cell_angle_alpha  60.03054
_cell_angle_beta   60.03054
_cell_angle_gamma  60.03054
_cell_volume       330.79095
_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 0.74883 0.25715 0.74883 1.00000
  Sc2 Sc 0.74883 0.74883 0.25715 1.00000
  Sc3 Sc 0.74570 0.74570 0.74570 1.00000
  Sc4 Sc 0.25715 0.74883 0.74883 1.00000
  Sc5 Sc 0.74285 0.25117 0.25117 1.00000
  Sc6 Sc 0.25430 0.25430 0.25430 1.00000
  Sc7 Sc 0.25117 0.25117 0.74285 1.00000
  Sc8 Sc 0.25117 0.74285 0.25117 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
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