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Ba3Sc4

Alexandria ALEX

Alex-ID: agm005488149 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Sc4
Alex-ID
agm005488149
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
260.57
ų
Cell a
16.6675
Å
Cell b
16.6675
Å
Cell c
16.6675
Å
α angle
166.28
°
β angle
166.28
°
γ angle
19.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sc4
Ba
3.00 · 42.9%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2740
eV/atom
Formation energy
0.2740
eV/atom
Corrected total energy
-29.1765
eV
Raw total energy
-29.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
11.0277
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A3B4_122_spg139

Decomposition

Sc Ba

Computed at

2023-03-20 10:17:19.135345

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: agm005488149).

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 agm005488149
data_agm005488149
_cell_length_a     16.66748
_cell_length_b     16.66748
_cell_length_c     16.66748
_cell_angle_alpha  166.27647
_cell_angle_beta   166.27647
_cell_angle_gamma  19.45497
_cell_volume       260.57330
_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 0.30325 0.30325 0.00000 1.00000
  Ba3 Ba 0.69675 0.69675 0.00000 1.00000
  Sc1 Sc 0.12047 0.12047 0.00000 1.00000
  Sc2 Sc 0.87953 0.87953 0.00000 1.00000
  Sc3 Sc 0.42409 0.42409 0.00000 1.00000
  Sc4 Sc 0.57591 0.57591 0.00000 1.00000
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