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Li4Ce3In4

Alexandria ALEX

Alex-ID: agm005708564 · Space group: Amm2 (#38)

Basic Information

Formula
Li4Ce3In4
Alex-ID
agm005708564
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
260.17
ų
Cell a
5.0139
Å
Cell b
6.1890
Å
Cell c
9.1703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ce3In4
Li
4.00 · 36.4%
Ce
3.00 · 27.3%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.2195
eV/atom
Corrected total energy
-38.9503
eV
Raw total energy
-38.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.3811
Total magnetisation
2.7619
μB

Additional Information

Prototype ID

A3B4C4_57_spg38

Decomposition

Ce2In CeIn Li13In5

Computed at

2023-06-29 20:58:20.874235

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: agm005708564).

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 agm005708564
data_agm005708564
_cell_length_a     5.01387
_cell_length_b     6.18903
_cell_length_c     9.17035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.89494
_cell_volume       260.17447
_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 0.61910 0.23820 0.50000 1.00000
  Li2 Li 0.58029 0.16058 0.00000 1.00000
  Li3 Li 0.10664 0.21327 0.68852 1.00000
  Li4 Li 0.10664 0.21327 0.31148 1.00000
  Ce1 Ce 0.40909 0.81817 0.24550 1.00000
  Ce2 Ce 0.40909 0.81817 0.75450 1.00000
  Ce3 Ce 0.25838 0.51676 0.00000 1.00000
  In1 In 0.72751 0.45502 0.76330 1.00000
  In2 In 0.72751 0.45502 0.23670 1.00000
  In3 In 0.89969 0.79937 0.50000 1.00000
  In4 In 0.95457 0.90914 0.00000 1.00000
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