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Ba5Sc3

Alexandria ALEX

Alex-ID: agm005492834 · Space group: Cmmm (#65)

Basic Information

Formula
Ba5Sc3
Alex-ID
agm005492834
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
356.39
ų
Cell a
9.2627
Å
Cell b
9.2627
Å
Cell c
4.1539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sc3
Ba
5.00 · 62.5%
Sc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3456
eV/atom
Formation energy
0.3456
eV/atom
Corrected total energy
-25.8436
eV
Raw total energy
-25.8436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.6681
Total magnetisation
0.0062
μB

Additional Information

Prototype ID

A3B5_192_spg65

Decomposition

Sc Ba

Computed at

2023-03-19 03:53:17.755261

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: agm005492834).

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 agm005492834
data_agm005492834
_cell_length_a     9.26270
_cell_length_b     9.26270
_cell_length_c     4.15385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.14231
_cell_volume       356.38906
_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 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.28473 0.28473 0.50000 1.00000
  Ba5 Ba 0.71527 0.71527 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.69615 0.30385 0.50000 1.00000
  Sc3 Sc 0.30385 0.69615 0.50000 1.00000
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