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Sc7As3

Alexandria ALEX

Alex-ID: agm007809809 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Sc7As3
Alex-ID
agm007809809
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
421.20
ų
Cell a
9.1838
Å
Cell b
9.1838
Å
Cell c
5.7665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7As3
Sc
14.00 · 70.0%
As
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.8800
eV/atom
Corrected total energy
-134.1390
eV
Raw total energy
-134.1390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5243
Total magnetisation
1.2737
μB

Additional Information

Prototype ID

A3B7_71_spg36

Decomposition

Sc5As3 Sc

Computed at

2024-03-07 22:19:25.541002

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: agm007809809).

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 agm007809809
data_agm007809809
_cell_length_a     9.18381
_cell_length_b     9.18381
_cell_length_c     5.76653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       421.20248
_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 0.33333 0.66667 0.39683 1.00000
  Sc2 Sc 0.66667 0.33333 0.89683 1.00000
  Sc3 Sc 0.12401 0.87599 0.23114 1.00000
  Sc4 Sc 0.75197 0.87599 0.23114 1.00000
  Sc5 Sc 0.12401 0.24803 0.23114 1.00000
  Sc6 Sc 0.87599 0.12401 0.73114 1.00000
  Sc7 Sc 0.24803 0.12401 0.73114 1.00000
  Sc8 Sc 0.87599 0.75197 0.73114 1.00000
  Sc9 Sc 0.53285 0.46715 0.48014 1.00000
  Sc10 Sc 0.93431 0.46715 0.48014 1.00000
  Sc11 Sc 0.53285 0.06569 0.48014 1.00000
  Sc12 Sc 0.46715 0.53285 0.98014 1.00000
  Sc13 Sc 0.06569 0.53285 0.98014 1.00000
  Sc14 Sc 0.46715 0.93431 0.98014 1.00000
  As1 As 0.80731 0.19269 0.18270 1.00000
  As2 As 0.38538 0.19269 0.18270 1.00000
  As3 As 0.80731 0.61462 0.18270 1.00000
  As4 As 0.19269 0.80731 0.68270 1.00000
  As5 As 0.61462 0.80731 0.68270 1.00000
  As6 As 0.19269 0.38538 0.68270 1.00000
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