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HEAS Data Platform · Materials Science Database

LiCaNiH4

Alexandria ALEX

Alex-ID: agm005057751 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiCaNiH4
Alex-ID
agm005057751
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.02
ų
Cell a
4.7391
Å
Cell b
4.7864
Å
Cell c
6.4886
Å
α angle
90.00
°
β angle
111.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaNiH4
Li
2.00 · 14.3%
Ca
2.00 · 14.3%
Ni
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.4324
eV/atom
Corrected total energy
-51.3710
eV
Raw total energy
-51.3710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

LiH CaNiH3

Computed at

2022-07-31 21:28:12.375601

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: agm005057751).

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 agm005057751
data_agm005057751
_cell_length_a     4.73910
_cell_length_b     4.78641
_cell_length_c     6.48856
_cell_angle_alpha  90.00000
_cell_angle_beta   111.41920
_cell_angle_gamma  90.00000
_cell_volume       137.01631
_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 0.63437 0.75000 0.26874 1.00000
  Li2 Li 0.36563 0.25000 0.73126 1.00000
  Ca1 Ca 0.10809 0.25000 0.21619 1.00000
  Ca2 Ca 0.89191 0.75000 0.78381 1.00000
  Ni1 Ni 0.25002 0.75000 0.50003 1.00000
  Ni2 Ni 0.74998 0.25000 0.49997 1.00000
  H1 H 0.89823 0.25000 0.79647 1.00000
  H2 H 0.38931 0.75000 0.77863 1.00000
  H3 H 0.10177 0.75000 0.20353 1.00000
  H4 H 0.61069 0.25000 0.22137 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
  H6 H 0.00000 0.00000 0.50000 1.00000
  H7 H 0.50000 0.00000 0.50000 1.00000
  H8 H 0.00000 0.50000 0.50000 1.00000
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