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LiEr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007454881 · Space group: C2/c (#15)

Basic Information

Formula
LiEr(H3Pt)2
Alex-ID
agm007454881
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
189.09
ų
Cell a
5.9270
Å
Cell b
5.9270
Å
Cell c
5.7388
Å
α angle
79.51
°
β angle
79.51
°
γ angle
101.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEr(H3Pt)2
Li
2.00 · 10.0%
Er
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.5599
eV/atom
Corrected total energy
-87.3807
eV
Raw total energy
-87.3807
eV

Electronic Structure

Indirect band gap
0.6025
eV
Direct band gap
0.6266
eV
DOS at Fermi level
-0.0867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

ErHPt3 ErH3Pt Er(H3Pt)4 Li2H6Pt

Computed at

2024-02-08 08:30:37

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: agm007454881).

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 agm007454881
data_agm007454881
_cell_length_a     5.92703
_cell_length_b     5.92703
_cell_length_c     5.73878
_cell_angle_alpha  79.51350
_cell_angle_beta   79.51350
_cell_angle_gamma  101.62770
_cell_volume       189.09455
_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 0.59002 0.40998 0.25000 1.00000
  Li2 Li 0.40998 0.59002 0.75000 1.00000
  Er1 Er 0.16498 0.83502 0.25000 1.00000
  Er2 Er 0.83502 0.16498 0.75000 1.00000
  H1 H 0.55274 0.09445 0.12333 1.00000
  H2 H 0.90555 0.44726 0.37667 1.00000
  H3 H 0.44726 0.90555 0.87667 1.00000
  H4 H 0.09445 0.55274 0.62333 1.00000
  H5 H 0.81426 0.80733 0.03078 1.00000
  H6 H 0.19267 0.18574 0.46922 1.00000
  H7 H 0.18574 0.19267 0.96922 1.00000
  H8 H 0.80733 0.81426 0.53078 1.00000
  H9 H 0.46637 0.68931 0.38528 1.00000
  H10 H 0.31069 0.53363 0.11472 1.00000
  H11 H 0.53363 0.31069 0.61472 1.00000
  H12 H 0.68931 0.46637 0.88528 1.00000
  Pt1 Pt 0.93973 0.68127 0.81337 1.00000
  Pt2 Pt 0.31873 0.06027 0.68663 1.00000
  Pt3 Pt 0.06027 0.31873 0.18663 1.00000
  Pt4 Pt 0.68127 0.93973 0.31337 1.00000
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