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HEAS Data Platform · Materials Science Database

BaSc4Ni

Alexandria ALEX

Alex-ID: agm005432040 · Space group: F-43m (#216)

Basic Information

Formula
BaSc4Ni
Alex-ID
agm005432040
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
161.59
ų
Cell a
6.1138
Å
Cell b
6.1138
Å
Cell c
6.1138
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSc4Ni
Ba
1.00 · 16.7%
Sc
4.00 · 66.7%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8256
eV/atom
Formation energy
0.6365
eV/atom
Corrected total energy
-29.2140
eV
Raw total energy
-29.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0497
Total magnetisation
0.9454
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sc3Ni Ba Sc

Computed at

2023-03-21 20:02:15.388946

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: agm005432040).

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 agm005432040
data_agm005432040
_cell_length_a     6.11384
_cell_length_b     6.11384
_cell_length_c     6.11384
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       161.59439
_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 0.75000 0.75000 0.75000 1.00000
  Sc1 Sc 0.88121 0.37293 0.37293 1.00000
  Sc2 Sc 0.37293 0.37293 0.88121 1.00000
  Sc3 Sc 0.37293 0.88121 0.37293 1.00000
  Sc4 Sc 0.37293 0.37293 0.37293 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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