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Ba2Ce(AlZn)2

Alexandria ALEX

Alex-ID: agm024377399 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ce(AlZn)2
Alex-ID
agm024377399
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.61
ų
Cell a
12.3365
Å
Cell b
12.3365
Å
Cell c
12.3365
Å
α angle
21.73
°
β angle
21.73
°
γ angle
21.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ce(AlZn)2
Ba
2.00 · 28.6%
Ce
1.00 · 14.3%
Al
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.2756
eV/atom
Corrected total energy
-21.7561
eV
Raw total energy
-21.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.1881
Total magnetisation
0.2165
μB

Additional Information

Prototype ID

AB2C2D2_446_spg166

Decomposition

BaZn CeAl2

Computed at

2025-02-22 15:58:23

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: agm024377399).

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 agm024377399
data_agm024377399
_cell_length_a     12.33650
_cell_length_b     12.33650
_cell_length_c     12.33650
_cell_angle_alpha  21.73345
_cell_angle_beta   21.73345
_cell_angle_gamma  21.73345
_cell_volume       225.61218
_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 0.88935 0.88935 0.88935 1.00000
  Ba2 Ba 0.11065 0.11065 0.11065 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28983 0.28983 0.28983 1.00000
  Al2 Al 0.71017 0.71017 0.71017 1.00000
  Zn1 Zn 0.37471 0.37471 0.37471 1.00000
  Zn2 Zn 0.62529 0.62529 0.62529 1.00000
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