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Sc8Sb2As

Alexandria ALEX

Alex-ID: agm003532243 · Space group: C2/m (#12)

Basic Information

Formula
Sc8Sb2As
Alex-ID
agm003532243
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.35
ų
Cell a
4.1143
Å
Cell b
7.3004
Å
Cell c
8.8597
Å
α angle
93.42
°
β angle
103.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Sb2As
Sc
8.00 · 72.7%
Sb
2.00 · 18.2%
As
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.5848
eV/atom
Corrected total energy
-69.9799
eV
Raw total energy
-69.9799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
14.8288
Total magnetisation
1.5711
μB

Additional Information

Prototype ID

AB2C8_285_spg12

Decomposition

Sc5As3 Sc2Sb Sc

Computed at

2022-03-17 14:06:12.296437

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: agm003532243).

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 agm003532243
data_agm003532243
_cell_length_a     4.11426
_cell_length_b     7.30036
_cell_length_c     8.85967
_cell_angle_alpha  93.41959
_cell_angle_beta   103.42605
_cell_angle_gamma  90.00000
_cell_volume       258.34535
_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 0.40553 0.48529 0.81107 1.00000
  Sc2 Sc 0.65570 0.04230 0.31140 1.00000
  Sc3 Sc 0.78861 0.64037 0.57721 1.00000
  Sc4 Sc 0.00382 0.23933 0.00764 1.00000
  Sc5 Sc 0.21139 0.35963 0.42279 1.00000
  Sc6 Sc 0.34430 0.95770 0.68860 1.00000
  Sc7 Sc 0.59447 0.51471 0.18893 1.00000
  Sc8 Sc 0.99618 0.76067 0.99236 1.00000
  Sb1 Sb 0.82251 0.23803 0.64502 1.00000
  Sb2 Sb 0.17749 0.76197 0.35498 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
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