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LiCa3(NiH3)2

Alexandria ALEX

Alex-ID: agm006708564 · Space group: P-3m1 (#164)

Basic Information

Formula
LiCa3(NiH3)2
Alex-ID
agm006708564
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
140.80
ų
Cell a
5.1273
Å
Cell b
5.1273
Å
Cell c
6.1841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa3(NiH3)2
Li
1.00 · 8.3%
Ca
3.00 · 25.0%
Ni
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.4751
eV/atom
Corrected total energy
-44.6273
eV
Raw total energy
-44.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_27_spg164

Decomposition

Ca5Ni19 LiH CaNiH3 CaH2

Computed at

2024-02-24 15:05:14

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: agm006708564).

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 agm006708564
data_agm006708564
_cell_length_a     5.12733
_cell_length_b     5.12733
_cell_length_c     6.18414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.79661
_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 0.50000 1.00000
  Ca1 Ca 0.33333 0.66667 0.68251 1.00000
  Ca2 Ca 0.66667 0.33333 0.31749 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.78780 1.00000
  Ni2 Ni 0.33333 0.66667 0.21220 1.00000
  H1 H 0.67043 0.83522 0.30313 1.00000
  H2 H 0.16478 0.32957 0.30313 1.00000
  H3 H 0.16478 0.83522 0.30313 1.00000
  H4 H 0.83522 0.67043 0.69687 1.00000
  H5 H 0.32957 0.16478 0.69687 1.00000
  H6 H 0.83522 0.16478 0.69687 1.00000
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