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Li(ErPt)3

Alexandria ALEX

Alex-ID: agm005990188 · Space group: Cmmm (#65)

Basic Information

Formula
Li(ErPt)3
Alex-ID
agm005990188
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
304.34
ų
Cell a
6.7463
Å
Cell b
6.7463
Å
Cell c
6.6871
Å
α angle
90.01
°
β angle
90.01
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ErPt)3
Li
2.00 · 14.3%
Er
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.9271
eV/atom
Corrected total energy
-80.7129
eV
Raw total energy
-80.7129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
4.2719
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

LiErPt ErPt

Computed at

2023-08-06 05:41:14.031290

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: agm005990188).

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 agm005990188
data_agm005990188
_cell_length_a     6.74627
_cell_length_b     6.74627
_cell_length_c     6.68713
_cell_angle_alpha  90.00977
_cell_angle_beta   90.00986
_cell_angle_gamma  89.85138
_cell_volume       304.34497
_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 0.23046 0.23046 0.00020 1.00000
  Li2 Li 0.76954 0.76954 0.99980 1.00000
  Er1 Er 0.25120 0.25120 0.50039 1.00000
  Er2 Er 0.24144 0.75856 0.50000 1.00000
  Er3 Er 0.75856 0.24144 0.50000 1.00000
  Er4 Er 0.25766 0.74234 0.00000 1.00000
  Er5 Er 0.74234 0.25766 1.00000 1.00000
  Er6 Er 0.74880 0.74880 0.49961 1.00000
  Pt1 Pt 0.99986 0.99986 0.75738 1.00000
  Pt2 Pt 0.49995 0.00007 0.24577 1.00000
  Pt3 Pt 0.00007 0.49995 0.24577 1.00000
  Pt4 Pt 0.50005 0.99993 0.75423 1.00000
  Pt5 Pt 0.99993 0.50005 0.75423 1.00000
  Pt6 Pt 0.00014 0.00014 0.24262 1.00000
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