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BaSc3

Alexandria ALEX

Alex-ID: agm005498145 · Space group: Pm-3n (#223)

Basic Information

Formula
BaSc3
Alex-ID
agm005498145
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
238.58
ų
Cell a
6.2021
Å
Cell b
6.2021
Å
Cell c
6.2021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSc3
Ba
2.00 · 25.0%
Sc
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4702
eV/atom
Formation energy
0.4702
eV/atom
Corrected total energy
-38.0733
eV
Raw total energy
-38.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0953
Total magnetisation
4.1496
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Sc Ba

Computed at

2023-03-19 03:46:50.492924

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: agm005498145).

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 agm005498145
data_agm005498145
_cell_length_a     6.20215
_cell_length_b     6.20215
_cell_length_c     6.20215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.57577
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.75000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.75000 0.50000 1.00000
  Sc4 Sc 0.00000 0.25000 0.50000 1.00000
  Sc5 Sc 0.50000 0.00000 0.25000 1.00000
  Sc6 Sc 0.50000 0.00000 0.75000 1.00000
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