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Ba3Sc(CuO3)2

Alexandria ALEX

Alex-ID: agm004664005 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba3Sc(CuO3)2
Alex-ID
agm004664005
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
215.06
ų
Cell a
6.0320
Å
Cell b
6.0320
Å
Cell c
6.8252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sc(CuO3)2
Ba
3.00 · 25.0%
Sc
1.00 · 8.3%
Cu
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
-2.3737
eV/atom
Corrected total energy
-78.6535
eV
Raw total energy
-74.4397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6584
Total magnetisation
0.9779
μB

Additional Information

Prototype ID

AB2C3D6_170_spg164

Decomposition

BaCuO2 Ba2ScCuO4

Computed at

2022-06-28 14:01:43.518020

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: agm004664005).

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 agm004664005
data_agm004664005
_cell_length_a     6.03197
_cell_length_b     6.03197
_cell_length_c     6.82525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.06363
_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 0.33333 0.66667 0.65476 1.00000
  Ba2 Ba 0.66667 0.33333 0.34524 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.78157 1.00000
  Cu2 Cu 0.33333 0.66667 0.21843 1.00000
  O1 O 0.67753 0.83876 0.31058 1.00000
  O2 O 0.16124 0.32247 0.31058 1.00000
  O3 O 0.16124 0.83876 0.31058 1.00000
  O4 O 0.83876 0.67753 0.68942 1.00000
  O5 O 0.32247 0.16124 0.68942 1.00000
  O6 O 0.83876 0.16124 0.68942 1.00000
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