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Ce(ZnH2)3

Alexandria ALEX

Alex-ID: agm006487656 · Space group: P1 (#1)

Basic Information

Formula
Ce(ZnH2)3
Alex-ID
agm006487656
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
108.31
ų
Cell a
4.3337
Å
Cell b
4.3718
Å
Cell c
6.5991
Å
α angle
81.88
°
β angle
75.99
°
γ angle
63.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(ZnH2)3
Ce
1.00 · 10.0%
Zn
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-30.3888
eV
Raw total energy
-30.3888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
5.4294
Total magnetisation
0.6148
μB

Additional Information

Prototype ID

AB3C6_6_spg2

Decomposition

ZnH2 CeH3 Zn

Computed at

2025-05-27 20:46:14

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: agm006487656).

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 agm006487656
data_agm006487656
_cell_length_a     4.33370
_cell_length_b     4.37183
_cell_length_c     6.59912
_cell_angle_alpha  81.87740
_cell_angle_beta   75.99435
_cell_angle_gamma  63.31081
_cell_volume       108.30977
_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 0.85171 0.90820 0.40038 1.00000
  Zn1 Zn 0.48804 0.44680 0.76904 1.00000
  Zn2 Zn 0.57825 0.55757 0.11180 1.00000
  Zn3 Zn 0.07837 0.02896 0.91389 1.00000
  H1 H 0.39050 0.92260 0.26760 1.00000
  H2 H 0.79746 0.40337 0.54816 1.00000
  H3 H 0.11706 0.79476 0.69148 1.00000
  H4 H 0.92444 0.41886 0.23865 1.00000
  H5 H 0.36451 0.39744 0.33288 1.00000
  H6 H 0.40965 0.12144 0.72612 1.00000
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