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Ba2CeIn2

Alexandria ALEX

Alex-ID: agm040141868 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2CeIn2
Alex-ID
agm040141868
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.70
ų
Cell a
11.8978
Å
Cell b
11.8978
Å
Cell c
11.8978
Å
α angle
159.96
°
β angle
159.96
°
γ angle
28.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CeIn2
Ba
2.00 · 40.0%
Ce
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.2668
eV/atom
Corrected total energy
-16.6528
eV
Raw total energy
-16.6528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7206
Total magnetisation
1.1111
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Ce2In Ba2In BaIn

Computed at

2025-04-16 01:52:43

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: agm040141868).

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 agm040141868
data_agm040141868
_cell_length_a     11.89779
_cell_length_b     11.89779
_cell_length_c     11.89779
_cell_angle_alpha  159.95880
_cell_angle_beta   159.95880
_cell_angle_gamma  28.49091
_cell_volume       197.69897
_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 0.83215 0.83215 0.00000 1.00000
  Ba2 Ba 0.16785 0.16785 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  In1 In 0.57259 0.57259 0.00000 1.00000
  In2 In 0.42741 0.42741 0.00000 1.00000
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