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Ce(InH4)3

Alexandria ALEX

Alex-ID: agm006402264 · Space group: R-3m (#166)

Basic Information

Formula
Ce(InH4)3
Alex-ID
agm006402264
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.21
ų
Cell a
6.4085
Å
Cell b
6.4085
Å
Cell c
6.4085
Å
α angle
76.84
°
β angle
76.84
°
γ angle
76.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(InH4)3
Ce
1.00 · 6.3%
In
3.00 · 18.8%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1945
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-52.7323
eV
Raw total energy
-52.7323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3237
Total magnetisation
1.0211
μB

Additional Information

Prototype ID

AB3C12_356_spg166

Decomposition

InH10 InH2 CeH3

Computed at

2024-01-27 07:38:15.928416

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: agm006402264).

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 agm006402264
data_agm006402264
_cell_length_a     6.40847
_cell_length_b     6.40847
_cell_length_c     6.40847
_cell_angle_alpha  76.83621
_cell_angle_beta   76.83621
_cell_angle_gamma  76.83621
_cell_volume       245.20565
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  H1 H 0.74774 0.74774 0.43159 1.00000
  H2 H 0.63785 0.63785 0.13278 1.00000
  H3 H 0.25226 0.25226 0.56841 1.00000
  H4 H 0.86722 0.36215 0.36215 1.00000
  H5 H 0.36215 0.36215 0.86722 1.00000
  H6 H 0.56841 0.25226 0.25226 1.00000
  H7 H 0.13278 0.63785 0.63785 1.00000
  H8 H 0.43159 0.74774 0.74774 1.00000
  H9 H 0.63785 0.13278 0.63785 1.00000
  H10 H 0.36215 0.86722 0.36215 1.00000
  H11 H 0.74774 0.43159 0.74774 1.00000
  H12 H 0.25226 0.56841 0.25226 1.00000
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