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Ce(BeH3)2

Alexandria ALEX

Alex-ID: agm097848822 · Space group: Pm (#6)

Basic Information

Formula
Ce(BeH3)2
Alex-ID
agm097848822
Elements
3
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
147.09
ų
Cell a
4.3570
Å
Cell b
4.1732
Å
Cell c
8.1105
Å
α angle
90.01
°
β angle
94.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(BeH3)2
Ce
2.00 · 11.1%
Be
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.2957
eV/atom
Corrected total energy
-70.9715
eV
Raw total energy
-70.9715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
10.6840
Total magnetisation
1.7537
μB

Additional Information

Prototype ID

AB2C6_482_spg14

Decomposition

CeH3 BeH2 CeBe13

Computed at

2025-04-28 17:25:43

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: agm097848822).

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 agm097848822
data_agm097848822
_cell_length_a     4.35703
_cell_length_b     4.17324
_cell_length_c     8.11050
_cell_angle_alpha  90.00815
_cell_angle_beta   94.12195
_cell_angle_gamma  89.99801
_cell_volume       147.09128
_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 0.30197 0.02780 0.42381 1.00000
  Ce2 Ce 0.74841 0.52772 0.06295 1.00000
  Be1 Be 0.77937 0.52778 0.42944 1.00000
  Be2 Be 0.60418 0.52807 0.66726 1.00000
  Be3 Be 0.41069 0.02800 0.82049 1.00000
  Be4 Be 0.25146 0.02765 0.06277 1.00000
  H1 H 0.71375 0.02776 0.90894 1.00000
  H2 H 0.99328 0.02771 0.16259 1.00000
  H3 H 0.83498 0.52778 0.79537 1.00000
  H4 H 0.04852 0.52780 0.33620 1.00000
  H5 H 0.50951 0.52774 0.31728 1.00000
  H6 H 0.35682 0.27749 0.68534 1.00000
  H7 H 0.53010 0.02770 0.17093 1.00000
  H8 H 0.35661 0.77833 0.68540 1.00000
  H9 H 0.25266 0.28631 0.94622 1.00000
  H10 H 0.25277 0.76892 0.94626 1.00000
  H11 H 0.77736 0.79402 0.53945 1.00000
  H12 H 0.77756 0.26141 0.53934 1.00000
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