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Ca3(Ni3H10)2

Alexandria ALEX

Alex-ID: agm006366608 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ca3(Ni3H10)2
Alex-ID
agm006366608
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
198.45
ų
Cell a
6.5471
Å
Cell b
6.5471
Å
Cell c
6.5471
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Ni3H10)2
Ca
3.00 · 10.3%
Ni
6.00 · 20.7%
H
20.00 · 69.0%

Energy & Stability

Energy above hull
0.2153
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-109.2361
eV
Raw total energy
-109.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
8.7818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

Ca(NiH3)2 H2

Computed at

2024-08-07 18:41:03.772798

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: agm006366608).

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 agm006366608
data_agm006366608
_cell_length_a     6.54715
_cell_length_b     6.54715
_cell_length_c     6.54715
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       198.44576
_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 0.25000 0.25000 0.25000 1.00000
  Ca2 Ca 0.75000 0.75000 0.75000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.28665 0.71335 0.71335 1.00000
  Ni2 Ni 0.71335 0.28665 0.28665 1.00000
  Ni3 Ni 0.28665 0.71335 0.28665 1.00000
  Ni4 Ni 0.28665 0.28665 0.71335 1.00000
  Ni5 Ni 0.71335 0.71335 0.28665 1.00000
  Ni6 Ni 0.71335 0.28665 0.71335 1.00000
  H1 H 0.18016 0.60661 0.60661 1.00000
  H2 H 0.39339 0.81984 0.39339 1.00000
  H3 H 0.00000 0.32819 0.67181 1.00000
  H4 H 0.00000 0.32819 0.00000 1.00000
  H5 H 0.32819 0.00000 0.67181 1.00000
  H6 H 0.60661 0.60661 0.60661 1.00000
  H7 H 0.32819 0.00000 0.00000 1.00000
  H8 H 0.67181 0.32819 0.00000 1.00000
  H9 H 0.00000 0.00000 0.67181 1.00000
  H10 H 0.67181 0.00000 0.32819 1.00000
  H11 H 0.32819 0.67181 0.00000 1.00000
  H12 H 0.00000 0.00000 0.32819 1.00000
  H13 H 0.00000 0.67181 0.00000 1.00000
  H14 H 0.00000 0.67181 0.32819 1.00000
  H15 H 0.60661 0.60661 0.18016 1.00000
  H16 H 0.81984 0.39339 0.39339 1.00000
  H17 H 0.39339 0.39339 0.81984 1.00000
  H18 H 0.39339 0.39339 0.39339 1.00000
  H19 H 0.60661 0.18016 0.60661 1.00000
  H20 H 0.67181 0.00000 0.00000 1.00000
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