Navigation

HEAS Data Platform · Materials Science Database

Li2PrErIn2

Alexandria ALEX

Alex-ID: agm052265047 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Li2PrErIn2
Alex-ID
agm052265047
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
146.64
ų
Cell a
5.0002
Å
Cell b
5.0002
Å
Cell c
6.7723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PrErIn2
Li
2.00 · 33.3%
Pr
1.00 · 16.7%
Er
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.3032
eV/atom
Corrected total energy
-20.5327
eV
Raw total energy
-20.5327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

LiPrIn2 LiEr6In5 Li2PrIn

Computed at

2025-04-15 01:35:04

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: agm052265047).

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 agm052265047
data_agm052265047
_cell_length_a     5.00020
_cell_length_b     5.00020
_cell_length_c     6.77233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.63677
_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 0.23708 1.00000
  Li2 Li 0.66667 0.33333 0.76292 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33333 0.66667 0.76007 1.00000
  In2 In 0.66667 0.33333 0.23993 1.00000
Get direct link