Navigation

HEAS Data Platform · Materials Science Database

BaSc2

Alexandria ALEX

Alex-ID: agm005447950 · Space group: C2/m (#12)

Basic Information

Formula
BaSc2
Alex-ID
agm005447950
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.31
ų
Cell a
6.7115
Å
Cell b
6.7115
Å
Cell c
9.0160
Å
α angle
71.32
°
β angle
71.32
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSc2
Ba
2.00 · 33.3%
Sc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2443
eV/atom
Formation energy
0.2443
eV/atom
Corrected total energy
-27.7061
eV
Raw total energy
-27.7061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
9.1447
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2_2147_spg12

Decomposition

Sc Ba

Computed at

2023-03-21 19:44:18.997346

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: agm005447950).

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 agm005447950
data_agm005447950
_cell_length_a     6.71145
_cell_length_b     6.71145
_cell_length_c     9.01596
_cell_angle_alpha  71.32495
_cell_angle_beta   71.32495
_cell_angle_gamma  31.89146
_cell_volume       202.30710
_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 0.34053 0.34053 0.62611 1.00000
  Ba2 Ba 0.65947 0.65947 0.37389 1.00000
  Sc1 Sc 0.64546 0.64546 0.98351 1.00000
  Sc2 Sc 0.96265 0.96265 0.20669 1.00000
  Sc3 Sc 0.03735 0.03735 0.79331 1.00000
  Sc4 Sc 0.35454 0.35454 0.01649 1.00000
Get direct link