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LiErPt

Alexandria ALEX

Alex-ID: agm017182324 · Space group: P2_1/m (#11)

Basic Information

Formula
LiErPt
Alex-ID
agm017182324
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
349.45
ų
Cell a
7.1358
Å
Cell b
3.9274
Å
Cell c
12.4702
Å
α angle
90.00
°
β angle
89.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiErPt
Li
6.00 · 33.3%
Er
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.8988
eV/atom
Corrected total energy
-91.5667
eV
Raw total energy
-91.5667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
5.6245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8944_spg11

Decomposition

LiErPt

Computed at

2025-03-05 05:56:12

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: agm017182324).

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 agm017182324
data_agm017182324
_cell_length_a     7.13582
_cell_length_b     3.92739
_cell_length_c     12.47017
_cell_angle_alpha  90.00000
_cell_angle_beta   89.32293
_cell_angle_gamma  90.00000
_cell_volume       349.45437
_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 0.00983 0.25000 0.42000 1.00000
  Li2 Li 0.87730 0.25000 0.03846 1.00000
  Li3 Li 0.62058 0.75000 0.70095 1.00000
  Li4 Li 0.12270 0.75000 0.96154 1.00000
  Li5 Li 0.37942 0.25000 0.29905 1.00000
  Li6 Li 0.99017 0.75000 0.58000 1.00000
  Er1 Er 0.55177 0.75000 0.12149 1.00000
  Er2 Er 0.94067 0.25000 0.78322 1.00000
  Er3 Er 0.05933 0.75000 0.21678 1.00000
  Er4 Er 0.65917 0.75000 0.41615 1.00000
  Er5 Er 0.44823 0.25000 0.87851 1.00000
  Er6 Er 0.34083 0.25000 0.58385 1.00000
  Pt1 Pt 0.74194 0.25000 0.57870 1.00000
  Pt2 Pt 0.24003 0.75000 0.74903 1.00000
  Pt3 Pt 0.74104 0.75000 0.91379 1.00000
  Pt4 Pt 0.25806 0.75000 0.42130 1.00000
  Pt5 Pt 0.25896 0.25000 0.08621 1.00000
  Pt6 Pt 0.75997 0.25000 0.25097 1.00000
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