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Li2Ce2NdGa2

Alexandria ALEX

Alex-ID: agm024301745 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ce2NdGa2
Alex-ID
agm024301745
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.11
ų
Cell a
4.4875
Å
Cell b
4.4875
Å
Cell c
9.2661
Å
α angle
75.98
°
β angle
104.02
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce2NdGa2
Li
2.00 · 28.6%
Ce
2.00 · 28.6%
Nd
1.00 · 14.3%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3106
eV/atom
Corrected total energy
-28.7008
eV
Raw total energy
-28.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.5953
Total magnetisation
0.4588
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ce2Ga Li NdGa

Computed at

2025-04-18 11:53:49

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: agm024301745).

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 agm024301745
data_agm024301745
_cell_length_a     4.48750
_cell_length_b     4.48750
_cell_length_c     9.26609
_cell_angle_alpha  75.98066
_cell_angle_beta   104.01934
_cell_angle_gamma  120.02599
_cell_volume       155.10806
_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 0.58874 0.41126 0.26606 1.00000
  Li2 Li 0.41126 0.58874 0.73394 1.00000
  Ce1 Ce 0.14312 0.85688 0.92886 1.00000
  Ce2 Ce 0.85688 0.14312 0.07114 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.73935 0.26065 0.71834 1.00000
  Ga2 Ga 0.26065 0.73935 0.28166 1.00000
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