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Sc8AsSe2

Alexandria ALEX

Alex-ID: agm006016897 · Space group: Cm (#8)

Basic Information

Formula
Sc8AsSe2
Alex-ID
agm006016897
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
244.53
ų
Cell a
5.6734
Å
Cell b
6.9102
Å
Cell c
6.9102
Å
α angle
110.43
°
β angle
98.82
°
γ angle
98.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8AsSe2
Sc
8.00 · 72.7%
As
1.00 · 9.1%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2049
eV/atom
Formation energy
-0.6563
eV/atom
Corrected total energy
-69.5021
eV
Raw total energy
-69.5021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2362
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C8_1594_spg8

Decomposition

Sc5As3 Sc ScSe

Computed at

2023-09-29 23:03:37

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: agm006016897).

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 agm006016897
data_agm006016897
_cell_length_a     5.67342
_cell_length_b     6.91019
_cell_length_c     6.91019
_cell_angle_alpha  110.43359
_cell_angle_beta   98.81756
_cell_angle_gamma  98.81755
_cell_volume       244.52766
_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 0.60524 0.33046 0.07479 1.00000
  Sc2 Sc 0.60524 0.07479 0.33046 1.00000
  Sc3 Sc 0.14742 0.37708 0.37708 1.00000
  Sc4 Sc 0.97842 0.22816 0.77422 1.00000
  Sc5 Sc 0.97842 0.77422 0.22816 1.00000
  Sc6 Sc 0.82016 0.65673 0.65673 1.00000
  Sc7 Sc 0.35299 0.91620 0.65748 1.00000
  Sc8 Sc 0.35299 0.65748 0.91620 1.00000
  As1 As 0.18881 0.02782 0.02782 1.00000
  Se1 Se 0.48499 0.67412 0.31687 1.00000
  Se2 Se 0.48499 0.31687 0.67412 1.00000
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