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BaCe3

Alexandria ALEX

Alex-ID: agm005498650 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaCe3
Alex-ID
agm005498650
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
261.51
ų
Cell a
7.1631
Å
Cell b
7.1631
Å
Cell c
5.8851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCe3
Ba
2.00 · 25.0%
Ce
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3675
eV/atom
Formation energy
0.3675
eV/atom
Corrected total energy
-36.5085
eV
Raw total energy
-36.5085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
23.4549
Total magnetisation
0.0265
μB

Additional Information

Prototype ID

AB3_1319_spg194

Decomposition

Ce Ba

Computed at

2023-03-18 08:41:32.411132

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: agm005498650).

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 agm005498650
data_agm005498650
_cell_length_a     7.16306
_cell_length_b     7.16306
_cell_length_c     5.88511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       261.50633
_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 0.33333 0.66667 0.75000 1.00000
  Ba2 Ba 0.66667 0.33333 0.25000 1.00000
  Ce1 Ce 0.13412 0.26824 0.25000 1.00000
  Ce2 Ce 0.73176 0.86588 0.25000 1.00000
  Ce3 Ce 0.13412 0.86588 0.25000 1.00000
  Ce4 Ce 0.86588 0.73176 0.75000 1.00000
  Ce5 Ce 0.26824 0.13412 0.75000 1.00000
  Ce6 Ce 0.86588 0.13412 0.75000 1.00000
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