Ce(AlH4)2

Alexandria ALEX

Alex-ID: agm005962341 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ce(AlH4)2

Alex-ID

agm005962341

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

223.18

Å³

Cell a

7.7552

Cell b

6.0631

Cell c

7.3455

α angle

75.88

β angle

58.14

γ angle

50.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce(AlH4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.0849

eV/atom

Formation energy

-0.2231

eV/atom

Corrected total energy

-83.5929

Raw total energy

-83.5929

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0004

DOS at Fermi level

8.1784

Total magnetisation

0.6978

μB

Additional Information

Prototype ID

AB2C8_946_spg15

Decomposition

CeAlH6 AlH3 Al

Computed at

2023-07-10 11:14:07.683549

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: agm005962341).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005962341
data_agm005962341
_cell_length_a     7.75522
_cell_length_b     6.06308
_cell_length_c     7.34548
_cell_angle_alpha  75.87966
_cell_angle_beta   58.13699
_cell_angle_gamma  50.24219
_cell_volume       223.17683
_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 0.01470 0.75000 0.25000 1.00000
  Ce2 Ce 0.98530 0.25000 0.75000 1.00000
  Al1 Al 0.89298 0.76510 0.90283 1.00000
  Al2 Al 0.43908 0.26510 0.40283 1.00000
  Al3 Al 0.56092 0.73490 0.59717 1.00000
  Al4 Al 0.10702 0.23490 0.09717 1.00000
  H1 H 0.34047 0.79460 0.55622 1.00000
  H2 H 0.16985 0.97099 0.24806 1.00000
  H3 H 0.69042 0.96953 0.17666 1.00000
  H4 H 0.19115 0.30844 0.39795 1.00000
  H5 H 0.30958 0.03047 0.82334 1.00000
  H6 H 0.89754 0.19156 0.10205 1.00000
  H7 H 0.80885 0.69156 0.60205 1.00000
  H8 H 0.16339 0.46953 0.67666 1.00000
  H9 H 0.10246 0.80844 0.89795 1.00000
  H10 H 0.69130 0.70540 0.94378 1.00000
  H11 H 0.61110 0.47099 0.74806 1.00000
  H12 H 0.38890 0.52901 0.25194 1.00000
  H13 H 0.30870 0.29460 0.05622 1.00000
  H14 H 0.83661 0.53047 0.32334 1.00000
  H15 H 0.65953 0.20540 0.44378 1.00000
  H16 H 0.83015 0.02901 0.75194 1.00000

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