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Ba3(ScSb2)2

Alexandria ALEX

Alex-ID: agm005687699 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(ScSb2)2
Alex-ID
agm005687699
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.41
ų
Cell a
4.7828
Å
Cell b
8.4428
Å
Cell c
9.4263
Å
α angle
110.83
°
β angle
104.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ScSb2)2
Ba
3.00 · 33.3%
Sc
2.00 · 22.2%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.9436
eV/atom
Corrected total energy
-43.4133
eV
Raw total energy
-43.4133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1931
eV
DOS at Fermi level
1.8299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_666_spg12

Decomposition

Ba3ScSb3 ScSb

Computed at

2023-06-28 04:18:03.650017

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: agm005687699).

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 agm005687699
data_agm005687699
_cell_length_a     4.78282
_cell_length_b     8.44284
_cell_length_c     9.42626
_cell_angle_alpha  110.82890
_cell_angle_beta   104.69410
_cell_angle_gamma  89.99910
_cell_volume       342.40999
_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 0.12543 0.54859 0.25081 1.00000
  Ba2 Ba 0.87457 0.45141 0.74919 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.67453 0.98165 0.34890 1.00000
  Sc2 Sc 0.32547 0.01835 0.65110 1.00000
  Sb1 Sb 0.52409 0.72655 0.04817 1.00000
  Sb2 Sb 0.21665 0.19955 0.43318 1.00000
  Sb3 Sb 0.47591 0.27345 0.95183 1.00000
  Sb4 Sb 0.78335 0.80045 0.56682 1.00000
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