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Ba3ScAs3

Alexandria ALEX

Alex-ID: agm012496853 · Space group: C2/m (#12)

Basic Information

Formula
Ba3ScAs3
Alex-ID
agm012496853
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
501.90
ų
Cell a
8.2449
Å
Cell b
8.2449
Å
Cell c
8.1598
Å
α angle
84.70
°
β angle
84.70
°
γ angle
113.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3ScAs3
Ba
6.00 · 42.9%
Sc
2.00 · 14.3%
As
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.1667
eV/atom
Corrected total energy
-68.4301
eV
Raw total energy
-68.4301
eV

Electronic Structure

Indirect band gap
1.0291
eV
Direct band gap
1.0751
eV
DOS at Fermi level
-0.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_60_spg12

Decomposition

Ba3ScAs3

Computed at

2024-11-02 23:39:38.620169

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: agm012496853).

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 agm012496853
data_agm012496853
_cell_length_a     8.24491
_cell_length_b     8.24491
_cell_length_c     8.15975
_cell_angle_alpha  84.70157
_cell_angle_beta   84.70157
_cell_angle_gamma  113.37736
_cell_volume       501.90487
_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
  Ba1 Ba 0.61316 0.61316 0.14550 1.00000
  Ba2 Ba 0.82670 0.17330 0.00000 1.00000
  Ba3 Ba 0.17330 0.82670 0.00000 1.00000
  Ba4 Ba 0.76290 0.23710 0.50000 1.00000
  Ba5 Ba 0.23710 0.76290 0.50000 1.00000
  Ba6 Ba 0.38684 0.38684 0.85450 1.00000
  Sc1 Sc 0.81897 0.81897 0.63783 1.00000
  Sc2 Sc 0.18103 0.18103 0.36217 1.00000
  As1 As 0.90245 0.90245 0.30760 1.00000
  As2 As 0.53147 0.84012 0.77994 1.00000
  As3 As 0.84012 0.53147 0.77994 1.00000
  As4 As 0.46853 0.15988 0.22006 1.00000
  As5 As 0.15988 0.46853 0.22006 1.00000
  As6 As 0.09755 0.09755 0.69240 1.00000
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