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CeNi2H7

Alexandria ALEX

Alex-ID: agm006199829 · Space group: P1 (#1)

Basic Information

Formula
CeNi2H7
Alex-ID
agm006199829
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.07
ų
Cell a
3.4799
Å
Cell b
5.3034
Å
Cell c
9.0371
Å
α angle
69.75
°
β angle
92.44
°
γ angle
44.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNi2H7
Ni
2.00 · 20.0%
Ce
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2842
eV/atom
Formation energy
-0.1308
eV/atom
Corrected total energy
-41.4874
eV
Raw total energy
-41.4873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.7794
Total magnetisation
0.2958
μB

Additional Information

Prototype ID

AB2C7_827_spg8

Decomposition

Ce(NiH3)2 H2

Computed at

2023-11-24 05:50:23

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: agm006199829).

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 agm006199829
data_agm006199829
_cell_length_a     3.47986
_cell_length_b     5.30339
_cell_length_c     9.03707
_cell_angle_alpha  69.75366
_cell_angle_beta   92.43674
_cell_angle_gamma  44.33370
_cell_volume       98.06859
_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
  Ni1 Ni 0.66911 0.75410 0.77504 1.00000
  Ni2 Ni 0.50857 0.12718 0.20866 1.00000
  Ce1 Ce 0.15062 0.92494 0.98432 1.00000
  H1 H 0.89958 0.87842 0.43739 1.00000
  H2 H 0.82384 0.76724 0.43796 1.00000
  H3 H 0.97423 0.15611 0.18857 1.00000
  H4 H 0.20162 0.73364 0.77267 1.00000
  H5 H 0.99050 0.63574 0.20051 1.00000
  H6 H 0.24083 0.29179 0.82404 1.00000
  H7 H 0.04111 0.23083 0.67084 1.00000
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