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Ba4ScIr

Alexandria ALEX

Alex-ID: agm005452243 · Space group: F-43m (#216)

Basic Information

Formula
Ba4ScIr
Alex-ID
agm005452243
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
233.48
ų
Cell a
6.9117
Å
Cell b
6.9117
Å
Cell c
6.9117
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4ScIr
Ba
4.00 · 66.7%
Sc
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
1.3705
eV/atom
Formation energy
1.0333
eV/atom
Corrected total energy
-16.6839
eV
Raw total energy
-16.6839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3464
Total magnetisation
2.4732
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ScIr Ba

Computed at

2023-03-21 20:17:12.810441

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: agm005452243).

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 agm005452243
data_agm005452243
_cell_length_a     6.91172
_cell_length_b     6.91172
_cell_length_c     6.91172
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       233.47641
_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 0.87131 0.37623 0.37623 1.00000
  Ba2 Ba 0.37623 0.37623 0.87131 1.00000
  Ba3 Ba 0.37623 0.87131 0.37623 1.00000
  Ba4 Ba 0.37623 0.37623 0.37623 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
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