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BaSc4

Alexandria ALEX

Alex-ID: agm005408671 · Space group: I4/m (#87)

Basic Information

Formula
BaSc4
Alex-ID
agm005408671
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
147.35
ų
Cell a
6.6293
Å
Cell b
6.6293
Å
Cell c
6.6293
Å
α angle
94.28
°
β angle
94.28
°
γ angle
148.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSc4
Ba
1.00 · 20.0%
Sc
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2351
eV/atom
Formation energy
0.2351
eV/atom
Corrected total energy
-26.0732
eV
Raw total energy
-26.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_290_spg87

Decomposition

Sc Ba

Computed at

2023-03-17 21:06:18.467939

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: agm005408671).

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 agm005408671
data_agm005408671
_cell_length_a     6.62932
_cell_length_b     6.62932
_cell_length_c     6.62932
_cell_angle_alpha  94.28349
_cell_angle_beta   94.28349
_cell_angle_gamma  148.27888
_cell_volume       147.35278
_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
  Sc1 Sc 0.15775 0.62563 0.78338 1.00000
  Sc2 Sc 0.62563 0.84225 0.46787 1.00000
  Sc3 Sc 0.84225 0.37437 0.21662 1.00000
  Sc4 Sc 0.37437 0.15775 0.53213 1.00000
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