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Ba2Li2CeGe2

Alexandria ALEX

Alex-ID: agm024448477 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Li2CeGe2
Alex-ID
agm024448477
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.86
ų
Cell a
12.2854
Å
Cell b
12.2854
Å
Cell c
12.2854
Å
α angle
21.79
°
β angle
21.79
°
γ angle
21.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li2CeGe2
Ba
2.00 · 28.6%
Li
2.00 · 28.6%
Ce
1.00 · 14.3%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.4664
eV/atom
Corrected total energy
-26.1066
eV
Raw total energy
-26.1066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.3808
Total magnetisation
0.4605
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

BaLi2CeGe2 Ba

Computed at

2025-04-18 12:21:16

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: agm024448477).

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 agm024448477
data_agm024448477
_cell_length_a     12.28537
_cell_length_b     12.28537
_cell_length_c     12.28537
_cell_angle_alpha  21.78610
_cell_angle_beta   21.78610
_cell_angle_gamma  21.78610
_cell_volume       223.85980
_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 0.89093 0.89093 0.89093 1.00000
  Ba2 Ba 0.10907 0.10907 0.10907 1.00000
  Li1 Li 0.37457 0.37457 0.37457 1.00000
  Li2 Li 0.62543 0.62543 0.62543 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.28856 0.28856 0.28856 1.00000
  Ge2 Ge 0.71144 0.71144 0.71144 1.00000
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