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Li2CuNiH8

Alexandria ALEX

Alex-ID: agm007432833 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Li2CuNiH8
Alex-ID
agm007432833
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
100.29
ų
Cell a
4.5658
Å
Cell b
4.5865
Å
Cell c
4.8021
Å
α angle
94.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuNiH8
Li
2.00 · 16.7%
Cu
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2533
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-39.4090
eV
Raw total energy
-39.4090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_371_spg10

Decomposition

Li2NiH4 CuH4

Computed at

2024-02-08 08:56:15

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: agm007432833).

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 agm007432833
data_agm007432833
_cell_length_a     4.56583
_cell_length_b     4.58654
_cell_length_c     4.80208
_cell_angle_alpha  94.21770
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       100.28970
_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 0.50000 0.23261 0.70315 1.00000
  Li2 Li 0.50000 0.76739 0.29685 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.73013 0.19118 1.00000
  H2 H 0.78171 0.83191 0.70398 1.00000
  H3 H 0.78171 0.16809 0.29602 1.00000
  H4 H 0.00000 0.26987 0.80882 1.00000
  H5 H 0.21829 0.16809 0.29602 1.00000
  H6 H 0.21829 0.83191 0.70398 1.00000
  H7 H 0.40700 0.00000 0.00000 1.00000
  H8 H 0.59300 0.00000 0.00000 1.00000
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