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CeU(NiH4)2

Alexandria ALEX

Alex-ID: agm007192019 · Space group: R-3m (#166)

Basic Information

Formula
CeU(NiH4)2
Alex-ID
agm007192019
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.04
ų
Cell a
4.3458
Å
Cell b
4.3451
Å
Cell c
6.8958
Å
α angle
108.36
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeU(NiH4)2
Ce
1.00 · 8.3%
U
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.3657
eV/atom
Corrected total energy
-59.0962
eV
Raw total energy
-59.0962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.6243
Total magnetisation
2.0041
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

CeNiH4 UNi5 Ce(NiH3)2 UH3

Computed at

2024-07-02 10:02:09.871587

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: agm007192019).

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 agm007192019
data_agm007192019
_cell_length_a     4.34580
_cell_length_b     4.34514
_cell_length_c     6.89585
_cell_angle_alpha  108.35925
_cell_angle_beta   89.99485
_cell_angle_gamma  120.00483
_cell_volume       105.04288
_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
  U1 U 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.76145 0.52303 0.28431 1.00000
  Ni2 Ni 0.23855 0.47697 0.71569 1.00000
  H1 H 0.53703 0.07411 0.18350 1.00000
  H2 H 0.10951 0.64657 0.18343 1.00000
  H3 H 0.46297 0.92589 0.81650 1.00000
  H4 H 0.84584 0.69162 0.53740 1.00000
  H5 H 0.15416 0.30838 0.46260 1.00000
  H6 H 0.46304 0.35346 0.81661 1.00000
  H7 H 0.53696 0.64654 0.18339 1.00000
  H8 H 0.89049 0.35343 0.81657 1.00000
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