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ScAs5

Alexandria ALEX

Alex-ID: agm005436444 · Space group: P6/mmm (#191)

Basic Information

Formula
ScAs5
Alex-ID
agm005436444
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
126.51
ų
Cell a
5.3906
Å
Cell b
5.3906
Å
Cell c
5.0272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAs5
Sc
1.00 · 16.7%
As
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6428
eV/atom
Formation energy
0.1835
eV/atom
Corrected total energy
-28.4779
eV
Raw total energy
-28.4779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0985
eV
DOS at Fermi level
3.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

ScAs As

Computed at

2023-03-21 20:15:08.764662

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: agm005436444).

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 agm005436444
data_agm005436444
_cell_length_a     5.39058
_cell_length_b     5.39058
_cell_length_c     5.02721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       126.51102
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.66667 0.33333 0.00000 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
  As4 As 0.00000 0.50000 0.50000 1.00000
  As5 As 0.50000 0.50000 0.50000 1.00000
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