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LiSm(H3Au)2

Alexandria ALEX

Alex-ID: agm007463473 · Space group: C2/c (#15)

Basic Information

Formula
LiSm(H3Au)2
Alex-ID
agm007463473
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.19
ų
Cell a
6.1774
Å
Cell b
6.1774
Å
Cell c
5.9261
Å
α angle
78.41
°
β angle
78.41
°
γ angle
97.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm(H3Au)2
Li
2.00 · 10.0%
Sm
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-71.4068
eV
Raw total energy
-71.4068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0934
eV
DOS at Fermi level
5.0224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

LiH2Au LiAu3 SmH3 H6Au

Computed at

2024-02-08 20:16:49

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: agm007463473).

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 agm007463473
data_agm007463473
_cell_length_a     6.17739
_cell_length_b     6.17739
_cell_length_c     5.92607
_cell_angle_alpha  78.40629
_cell_angle_beta   78.40629
_cell_angle_gamma  97.97252
_cell_volume       213.19363
_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 0.57746 0.42254 0.75000 1.00000
  Li2 Li 0.42254 0.57746 0.25000 1.00000
  Sm1 Sm 0.17817 0.82183 0.75000 1.00000
  Sm2 Sm 0.82183 0.17817 0.25000 1.00000
  H1 H 0.54388 0.09489 0.63005 1.00000
  H2 H 0.90511 0.45612 0.86995 1.00000
  H3 H 0.45612 0.90511 0.36995 1.00000
  H4 H 0.09489 0.54388 0.13005 1.00000
  H5 H 0.84009 0.82174 0.53245 1.00000
  H6 H 0.17826 0.15991 0.96755 1.00000
  H7 H 0.15991 0.17826 0.46755 1.00000
  H8 H 0.82174 0.84009 0.03245 1.00000
  H9 H 0.46226 0.68280 0.88995 1.00000
  H10 H 0.31720 0.53774 0.61005 1.00000
  H11 H 0.53774 0.31720 0.11005 1.00000
  H12 H 0.68280 0.46226 0.38995 1.00000
  Au1 Au 0.94298 0.67826 0.32316 1.00000
  Au2 Au 0.32174 0.05702 0.17684 1.00000
  Au3 Au 0.05702 0.32174 0.67684 1.00000
  Au4 Au 0.67826 0.94298 0.82316 1.00000
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