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Li2Er3Pt7

Alexandria ALEX

Alex-ID: agm024809140 · Space group: R-3m (#166)

Basic Information

Formula
Li2Er3Pt7
Alex-ID
agm024809140
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.50
ų
Cell a
5.4263
Å
Cell b
5.4263
Å
Cell c
8.9040
Å
α angle
72.28
°
β angle
107.72
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er3Pt7
Li
2.00 · 16.7%
Er
3.00 · 25.0%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.9152
eV/atom
Corrected total energy
-71.1148
eV
Raw total energy
-71.1148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

LiErPt2 LiEr2Pt5

Computed at

2025-05-16 20:20:06

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: agm024809140).

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 agm024809140
data_agm024809140
_cell_length_a     5.42631
_cell_length_b     5.42631
_cell_length_c     8.90395
_cell_angle_alpha  72.27909
_cell_angle_beta   107.72091
_cell_angle_gamma  120.03216
_cell_volume       212.50073
_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 0.66487 0.33513 0.49406 1.00000
  Li2 Li 0.33513 0.66487 0.50594 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.86184 0.13816 0.08530 1.00000
  Er3 Er 0.13816 0.86184 0.91470 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.41765 0.58235 0.25991 1.00000
  Pt3 Pt 0.41757 0.07464 0.25938 1.00000
  Pt4 Pt 0.92536 0.58243 0.25938 1.00000
  Pt5 Pt 0.58235 0.41765 0.74009 1.00000
  Pt6 Pt 0.07464 0.41757 0.74062 1.00000
  Pt7 Pt 0.58243 0.92536 0.74062 1.00000
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