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Ba2Sc

Alexandria ALEX

Alex-ID: agm005509033 · Space group: Pa-3 (#205)

Basic Information

Formula
Ba2Sc
Alex-ID
agm005509033
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
616.75
ų
Cell a
8.5121
Å
Cell b
8.5121
Å
Cell c
8.5121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sc
Sc
4.00 · 33.3%
Ba
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6715
eV/atom
Formation energy
0.6715
eV/atom
Corrected total energy
-32.6500
eV
Raw total energy
-32.6500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4212
Total magnetisation
2.2473
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

Sc Ba

Computed at

2023-04-27 04:30:32

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: agm005509033).

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 agm005509033
data_agm005509033
_cell_length_a     8.51212
_cell_length_b     8.51212
_cell_length_c     8.51212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.75473
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Ba1 Ba 0.64602 0.64602 0.35398 1.00000
  Ba2 Ba 0.35398 0.35398 0.64602 1.00000
  Ba3 Ba 0.14602 0.85398 0.64602 1.00000
  Ba4 Ba 0.85398 0.14602 0.35398 1.00000
  Ba5 Ba 0.35398 0.14602 0.14602 1.00000
  Ba6 Ba 0.64602 0.85398 0.85398 1.00000
  Ba7 Ba 0.85398 0.35398 0.85398 1.00000
  Ba8 Ba 0.14602 0.64602 0.14602 1.00000
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