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Ce(HfH4)2

Alexandria ALEX

Alex-ID: agm003535535 · Space group: C2/m (#12)

Basic Information

Formula
Ce(HfH4)2
Alex-ID
agm003535535
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.37
ų
Cell a
3.6081
Å
Cell b
5.5534
Å
Cell c
5.5534
Å
α angle
113.73
°
β angle
93.09
°
γ angle
93.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(HfH4)2
Ce
1.00 · 9.1%
Hf
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-57.0917
eV
Raw total energy
-57.0917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
8.0095
Total magnetisation
1.0668
μB

Additional Information

Prototype ID

AB2C8_543_spg12

Decomposition

Hf4H15 CeH3 HfH2

Computed at

2022-03-15 08:33:52.209579

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: agm003535535).

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 agm003535535
data_agm003535535
_cell_length_a     3.60808
_cell_length_b     5.55339
_cell_length_c     5.55339
_cell_angle_alpha  113.73279
_cell_angle_beta   93.08797
_cell_angle_gamma  93.08797
_cell_volume       101.36778
_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 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.33185 0.66815 1.00000
  Hf2 Hf 0.00000 0.66815 0.33185 1.00000
  H1 H 0.96744 0.97075 0.68843 1.00000
  H2 H 0.96744 0.68843 0.97075 1.00000
  H3 H 0.28661 0.61562 0.61562 1.00000
  H4 H 0.50000 0.75019 0.24981 1.00000
  H5 H 0.50000 0.24981 0.75019 1.00000
  H6 H 0.71339 0.38438 0.38438 1.00000
  H7 H 0.03256 0.31157 0.02925 1.00000
  H8 H 0.03256 0.02925 0.31157 1.00000
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