Navigation

HEAS Data Platform · Materials Science Database

Sc3SbAs2

Alexandria ALEX

Alex-ID: agm015050583 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sc3SbAs2
Alex-ID
agm015050583
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
533.92
ų
Cell a
5.6382
Å
Cell b
7.9538
Å
Cell c
11.9058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3SbAs2
Sc
12.00 · 50.0%
Sb
4.00 · 16.7%
As
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.1956
eV/atom
Corrected total energy
-158.3590
eV
Raw total energy
-158.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
2.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_31_spg52

Decomposition

ScSb ScAs

Computed at

2025-04-14 07:22:30

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: agm015050583).

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 agm015050583
data_agm015050583
_cell_length_a     5.63822
_cell_length_b     7.95376
_cell_length_c     11.90578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.91515
_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 0.25000 0.64222 0.59003 1.00000
  Sc2 Sc 0.25000 0.14222 0.90997 1.00000
  Sc3 Sc 0.25000 0.61039 0.91049 1.00000
  Sc4 Sc 0.25000 0.11039 0.58951 1.00000
  Sc5 Sc 0.25000 0.62588 0.25027 1.00000
  Sc6 Sc 0.25000 0.12588 0.24973 1.00000
  Sc7 Sc 0.75000 0.87412 0.75027 1.00000
  Sc8 Sc 0.75000 0.37412 0.74973 1.00000
  Sc9 Sc 0.75000 0.88961 0.41049 1.00000
  Sc10 Sc 0.75000 0.38961 0.08951 1.00000
  Sc11 Sc 0.75000 0.85778 0.09003 1.00000
  Sc12 Sc 0.75000 0.35778 0.40997 1.00000
  Sb1 Sb 0.25000 0.87597 0.07728 1.00000
  Sb2 Sb 0.25000 0.37597 0.42272 1.00000
  Sb3 Sb 0.75000 0.62403 0.57728 1.00000
  Sb4 Sb 0.75000 0.12403 0.92272 1.00000
  As1 As 0.25000 0.87595 0.75554 1.00000
  As2 As 0.25000 0.37595 0.74446 1.00000
  As3 As 0.25000 0.87660 0.41557 1.00000
  As4 As 0.25000 0.37660 0.08443 1.00000
  As5 As 0.75000 0.62340 0.91557 1.00000
  As6 As 0.75000 0.12340 0.58443 1.00000
  As7 As 0.75000 0.62405 0.25554 1.00000
  As8 As 0.75000 0.12405 0.24446 1.00000
Get direct link