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Li2Pm2ErIn2

Alexandria ALEX

Alex-ID: agm004553262 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pm2ErIn2
Alex-ID
agm004553262
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.23
ų
Cell a
4.8672
Å
Cell b
4.8672
Å
Cell c
9.3628
Å
α angle
74.93
°
β angle
74.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pm2ErIn2
Li
2.00 · 28.6%
Pm
2.00 · 28.6%
Er
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.2236
eV/atom
Corrected total energy
-24.9965
eV
Raw total energy
-24.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8562
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pm5ErIn2 Er2In Pm5In3 Li2PmIn

Computed at

2022-06-22 06:11:20.523264

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: agm004553262).

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 agm004553262
data_agm004553262
_cell_length_a     4.86717
_cell_length_b     4.86717
_cell_length_c     9.36278
_cell_angle_alpha  74.93462
_cell_angle_beta   74.93462
_cell_angle_gamma  60.00000
_cell_volume       183.22740
_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 0.61005 0.61005 0.16985 1.00000
  Li2 Li 0.38995 0.38995 0.83015 1.00000
  Pm1 Pm 0.12684 0.12684 0.61947 1.00000
  Pm2 Pm 0.87316 0.87316 0.38053 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.73426 0.73426 0.79721 1.00000
  In2 In 0.26574 0.26574 0.20279 1.00000
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