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CeZn3H8

Alexandria ALEX

Alex-ID: agm007270904 · Space group: P-1 (#2)

Basic Information

Formula
CeZn3H8
Alex-ID
agm007270904
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.07
ų
Cell a
4.3885
Å
Cell b
5.1500
Å
Cell c
6.2173
Å
α angle
84.43
°
β angle
75.12
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn3H8
Ce
1.00 · 8.3%
Zn
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
-0.0505
eV/atom
Corrected total energy
-36.2924
eV
Raw total energy
-36.2924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
5.6135
Total magnetisation
0.7048
μB

Additional Information

Prototype ID

AB3C8_220_spg8

Decomposition

ZnH2 CeH3 Zn

Computed at

2025-05-28 06:01:50

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: agm007270904).

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 agm007270904
data_agm007270904
_cell_length_a     4.38850
_cell_length_b     5.15003
_cell_length_c     6.21726
_cell_angle_alpha  84.42704
_cell_angle_beta   75.12359
_cell_angle_gamma  68.17815
_cell_volume       126.07442
_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 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.91712 0.38967 0.29135 1.00000
  Zn3 Zn 0.08288 0.61033 0.70865 1.00000
  H1 H 0.13809 0.28231 0.80970 1.00000
  H2 H 0.71494 0.87156 0.81915 1.00000
  H3 H 0.32880 0.74292 0.81762 1.00000
  H4 H 0.86191 0.71769 0.19030 1.00000
  H5 H 0.28506 0.12844 0.18085 1.00000
  H6 H 0.67120 0.25708 0.18238 1.00000
  H7 H 0.88708 0.20756 0.53945 1.00000
  H8 H 0.11292 0.79244 0.46055 1.00000
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