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CaNi5H8

Alexandria ALEX

Alex-ID: agm007343876 · Space group: P1 (#1)

Basic Information

Formula
CaNi5H8
Alex-ID
agm007343876
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.80
ų
Cell a
4.4487
Å
Cell b
4.6259
Å
Cell c
6.0055
Å
α angle
95.75
°
β angle
103.70
°
γ angle
100.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi5H8
Ca
1.00 · 7.1%
Ni
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.2034
eV/atom
Corrected total energy
-59.6876
eV
Raw total energy
-59.6876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1054
eV
DOS at Fermi level
4.6290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_105_spg1

Decomposition

Ca(NiH3)2 NiH CaNiH3

Computed at

2024-03-16 02:18:34.832509

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: agm007343876).

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 agm007343876
data_agm007343876
_cell_length_a     4.44871
_cell_length_b     4.62595
_cell_length_c     6.00548
_cell_angle_alpha  95.74637
_cell_angle_beta   103.70219
_cell_angle_gamma  100.32855
_cell_volume       116.80467
_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
  Ca1 Ca 0.73951 0.02562 0.45441 1.00000
  Ni1 Ni 0.65217 0.55432 0.70173 1.00000
  Ni2 Ni 0.30401 0.44135 0.31012 1.00000
  Ni3 Ni 0.75706 0.48760 0.11274 1.00000
  Ni4 Ni 0.20353 0.51320 0.88527 1.00000
  Ni5 Ni 0.99365 0.99391 0.00137 1.00000
  H1 H 0.95025 0.22783 0.20915 1.00000
  H2 H 0.01883 0.77798 0.76711 1.00000
  H3 H 0.68226 0.51837 0.42031 1.00000
  H4 H 0.27359 0.43750 0.59082 1.00000
  H5 H 0.84929 0.27998 0.84477 1.00000
  H6 H 0.11255 0.73793 0.19564 1.00000
  H7 H 0.59178 0.73452 0.95347 1.00000
  H8 H 0.37152 0.26990 0.05309 1.00000
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