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LiPm2CuH6

Alexandria ALEX

Alex-ID: agm007696974 · Space group: P-3m1 (#164)

Basic Information

Formula
LiPm2CuH6
Alex-ID
agm007696974
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
100.80
ų
Cell a
4.9401
Å
Cell b
4.9401
Å
Cell c
4.7691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2CuH6
Li
1.00 · 10.0%
Pm
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
-0.3321
eV/atom
Corrected total energy
-38.3346
eV
Raw total energy
-38.3346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
1.5653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_442_spg164

Decomposition

LiH Pm4H9 PmH3 Cu

Computed at

2024-02-09 08:46:42

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: agm007696974).

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 agm007696974
data_agm007696974
_cell_length_a     4.94013
_cell_length_b     4.94013
_cell_length_c     4.76908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       100.79570
_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
  Pm1 Pm 0.33333 0.66667 0.23029 1.00000
  Pm2 Pm 0.66667 0.33333 0.76971 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.16984 0.83016 0.76105 1.00000
  H2 H 0.16984 0.33969 0.76105 1.00000
  H3 H 0.66031 0.83016 0.76105 1.00000
  H4 H 0.83016 0.66031 0.23895 1.00000
  H5 H 0.33969 0.16984 0.23895 1.00000
  H6 H 0.83016 0.16984 0.23895 1.00000
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