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Li(Er4Pt3)2

Alexandria ALEX

Alex-ID: agm072225833 · Space group: R-3 (#148)

Basic Information

Formula
Li(Er4Pt3)2
Alex-ID
agm072225833
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
353.46
ų
Cell a
7.5924
Å
Cell b
7.5924
Å
Cell c
7.5924
Å
α angle
66.61
°
β angle
66.61
°
γ angle
66.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Er4Pt3)2
Li
1.00 · 6.7%
Er
8.00 · 53.3%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.0517
eV/atom
Corrected total energy
-90.7199
eV
Raw total energy
-90.7199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_404_spg148

Decomposition

Er5Pt3 LiErPt ErPt

Computed at

2024-10-06 16:50:45.120051

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: agm072225833).

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 agm072225833
data_agm072225833
_cell_length_a     7.59237
_cell_length_b     7.59237
_cell_length_c     7.59237
_cell_angle_alpha  66.60675
_cell_angle_beta   66.60675
_cell_angle_gamma  66.60675
_cell_volume       353.46140
_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 0.00000 0.00000 1.00000
  Er1 Er 0.32790 0.32790 0.32790 1.00000
  Er2 Er 0.67210 0.67210 0.67210 1.00000
  Er3 Er 0.79733 0.11962 0.40747 1.00000
  Er4 Er 0.40747 0.79733 0.11962 1.00000
  Er5 Er 0.11962 0.40747 0.79733 1.00000
  Er6 Er 0.20267 0.88038 0.59253 1.00000
  Er7 Er 0.59253 0.20267 0.88038 1.00000
  Er8 Er 0.88038 0.59253 0.20267 1.00000
  Pt1 Pt 0.05726 0.71253 0.41409 1.00000
  Pt2 Pt 0.41409 0.05726 0.71253 1.00000
  Pt3 Pt 0.71253 0.41409 0.05726 1.00000
  Pt4 Pt 0.94274 0.28747 0.58591 1.00000
  Pt5 Pt 0.58591 0.94274 0.28747 1.00000
  Pt6 Pt 0.28747 0.58591 0.94274 1.00000
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