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Li(CeGe)5

Alexandria ALEX

Alex-ID: agm003672500 · Space group: C2/m (#12)

Basic Information

Formula
Li(CeGe)5
Alex-ID
agm003672500
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.47
ų
Cell a
5.9089
Å
Cell b
7.2147
Å
Cell c
8.3542
Å
α angle
107.15
°
β angle
90.00
°
γ angle
114.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CeGe)5
Li
1.00 · 9.1%
Ce
5.00 · 45.5%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3719
eV/atom
Formation energy
-0.3229
eV/atom
Corrected total energy
-58.2214
eV
Raw total energy
-58.2214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
20.3597
Total magnetisation
0.6210
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Li4Ce3Ge4 Ce5Ge4 CeGe

Computed at

2022-04-09 15:35:34.081268

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: agm003672500).

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 agm003672500
data_agm003672500
_cell_length_a     5.90885
_cell_length_b     7.21470
_cell_length_c     8.35424
_cell_angle_alpha  107.15291
_cell_angle_beta   90.00000
_cell_angle_gamma  114.17348
_cell_volume       307.46984
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.66125 0.32250 0.33551 1.00000
  Ce2 Ce 0.66583 0.33166 0.83256 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.33417 0.66834 0.16744 1.00000
  Ce5 Ce 0.33875 0.67750 0.66449 1.00000
  Ge1 Ge 0.82611 0.65221 0.17142 1.00000
  Ge2 Ge 0.83403 0.66806 0.66311 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.16597 0.33194 0.33689 1.00000
  Ge5 Ge 0.17389 0.34779 0.82858 1.00000
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