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Li2Ce2PmIn5

Alexandria ALEX

Alex-ID: agm005142813 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Ce2PmIn5
Alex-ID
agm005142813
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
496.77
ų
Cell a
4.4833
Å
Cell b
10.5264
Å
Cell c
10.5264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce2PmIn5
Li
4.00 · 20.0%
Ce
4.00 · 20.0%
Pm
2.00 · 10.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-75.3158
eV
Raw total energy
-75.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
35.2619
Total magnetisation
4.2822
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

LiCe2In3 LiPmIn2

Computed at

2022-07-14 21:22:05.270719

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: agm005142813).

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 agm005142813
data_agm005142813
_cell_length_a     4.48327
_cell_length_b     10.52643
_cell_length_c     10.52643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.77144
_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 0.11671 0.61671 1.00000
  Li2 Li 0.00000 0.88329 0.38329 1.00000
  Li3 Li 0.00000 0.61671 0.88329 1.00000
  Li4 Li 0.00000 0.38329 0.11671 1.00000
  Ce1 Ce 0.00000 0.67751 0.17751 1.00000
  Ce2 Ce 0.00000 0.32249 0.82249 1.00000
  Ce3 Ce 0.00000 0.17751 0.32249 1.00000
  Ce4 Ce 0.00000 0.82249 0.67751 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.21615 0.06979 1.00000
  In2 In 0.50000 0.78385 0.93021 1.00000
  In3 In 0.50000 0.06979 0.78385 1.00000
  In4 In 0.50000 0.71615 0.43021 1.00000
  In5 In 0.50000 0.93021 0.21615 1.00000
  In6 In 0.50000 0.28385 0.56979 1.00000
  In7 In 0.50000 0.56979 0.71615 1.00000
  In8 In 0.50000 0.43021 0.28385 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
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