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Sc8AsSe7

Alexandria ALEX

Alex-ID: agm050751192 · Space group: Fm-3m (#225)

Basic Information

Formula
Sc8AsSe7
Alex-ID
agm050751192
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
329.84
ų
Cell a
7.7555
Å
Cell b
7.7555
Å
Cell c
7.7555
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8AsSe7
Sc
8.00 · 50.0%
As
1.00 · 6.3%
Se
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.5829
eV/atom
Corrected total energy
-105.0616
eV
Raw total energy
-105.0616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6276
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Sc2AsSe ScSe

Computed at

2025-02-12 22:36:34

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: agm050751192).

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 agm050751192
data_agm050751192
_cell_length_a     7.75547
_cell_length_b     7.75547
_cell_length_c     7.75547
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       329.84459
_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 0.75814 0.75814 0.24186 1.00000
  Sc2 Sc 0.24186 0.75814 0.24186 1.00000
  Sc3 Sc 0.25000 0.25000 0.25000 1.00000
  Sc4 Sc 0.24186 0.75814 0.75814 1.00000
  Sc5 Sc 0.75814 0.24186 0.24186 1.00000
  Sc6 Sc 0.75000 0.75000 0.75000 1.00000
  Sc7 Sc 0.75814 0.24186 0.75814 1.00000
  Sc8 Sc 0.24186 0.24186 0.75814 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.50000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.50000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
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