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Li2CeMgIn2

Alexandria ALEX

Alex-ID: agm004745708 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Li2CeMgIn2
Alex-ID
agm004745708
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
139.24
ų
Cell a
4.8532
Å
Cell b
4.8532
Å
Cell c
6.8260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CeMgIn2
Li
2.00 · 33.3%
Ce
1.00 · 16.7%
Mg
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.2246
eV/atom
Corrected total energy
-18.2431
eV
Raw total energy
-18.2431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0888
Total magnetisation
0.9167
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Li2In CeMgIn

Computed at

2022-07-11 07:35:37.174662

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: agm004745708).

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 agm004745708
data_agm004745708
_cell_length_a     4.85321
_cell_length_b     4.85321
_cell_length_c     6.82600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       139.23726
_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 0.33333 0.66667 0.31006 1.00000
  Li2 Li 0.66667 0.33333 0.68994 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33333 0.66667 0.75922 1.00000
  In2 In 0.66667 0.33333 0.24078 1.00000
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