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CeGa(Ni2H3)2

Alexandria ALEX

Alex-ID: agm073029675 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
CeGa(Ni2H3)2
Alex-ID
agm073029675
Elements
4
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
107.29
ų
Cell a
5.5182
Å
Cell b
5.5182
Å
Cell c
4.0684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa(Ni2H3)2
Ce
1.00 · 8.3%
Ga
1.00 · 8.3%
Ni
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-54.8975
eV
Raw total energy
-54.8975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9428
Total magnetisation
0.8458
μB

Additional Information

Prototype ID

ABC4D6_116_spg187

Decomposition

Ga9Ni13 GaNi3H Ce(NiH3)2 CeGaNi4

Computed at

2024-10-28 23:48:51

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: agm073029675).

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 agm073029675
data_agm073029675
_cell_length_a     5.51816
_cell_length_b     5.51816
_cell_length_c     4.06837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.28528
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.00000 1.00000
  Ni1 Ni 0.50802 0.01603 0.50000 1.00000
  Ni2 Ni 0.50802 0.49198 0.50000 1.00000
  Ni3 Ni 0.98397 0.49198 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.00000 1.00000
  H1 H 0.20614 0.41228 0.28340 1.00000
  H2 H 0.20614 0.79386 0.71660 1.00000
  H3 H 0.58772 0.79386 0.28340 1.00000
  H4 H 0.20614 0.41228 0.71660 1.00000
  H5 H 0.20614 0.79386 0.28340 1.00000
  H6 H 0.58772 0.79386 0.71660 1.00000
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