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BaSc5

Alexandria ALEX

Alex-ID: agm005447952 · Space group: P-62m (#189)

Basic Information

Formula
BaSc5
Alex-ID
agm005447952
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
167.75
ų
Cell a
5.9825
Å
Cell b
5.9825
Å
Cell c
5.4122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSc5
Ba
1.00 · 16.7%
Sc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2487
eV/atom
Formation energy
0.2487
eV/atom
Corrected total energy
-32.0882
eV
Raw total energy
-32.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0994
Total magnetisation
1.0406
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Sc Ba

Computed at

2023-03-21 20:11:49.170259

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: agm005447952).

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 agm005447952
data_agm005447952
_cell_length_a     5.98250
_cell_length_b     5.98250
_cell_length_c     5.41224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.75411
_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 0.50000 1.00000
  Sc1 Sc 0.63826 0.00000 0.00000 1.00000
  Sc2 Sc 0.36174 0.36174 0.00000 1.00000
  Sc3 Sc 0.00000 0.63826 0.00000 1.00000
  Sc4 Sc 0.66667 0.33333 0.50000 1.00000
  Sc5 Sc 0.33333 0.66667 0.50000 1.00000
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