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CeZnH6

Alexandria ALEX

Alex-ID: agm079274701 · Space group: Cm (#8)

Basic Information

Formula
CeZnH6
Alex-ID
agm079274701
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
68.09
ų
Cell a
4.2081
Å
Cell b
4.1406
Å
Cell c
6.1081
Å
α angle
70.15
°
β angle
47.29
°
γ angle
60.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZnH6
Ce
1.00 · 12.5%
Zn
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.1577
eV/atom
Corrected total energy
-27.9117
eV
Raw total energy
-27.9117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
2.3928
Total magnetisation
0.1844
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

ZnH2 CeH3 H2

Computed at

2025-06-26 07:00:50

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: agm079274701).

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 agm079274701
data_agm079274701
_cell_length_a     4.20813
_cell_length_b     4.14058
_cell_length_c     6.10805
_cell_angle_alpha  70.15429
_cell_angle_beta   47.29414
_cell_angle_gamma  60.54133
_cell_volume       68.09335
_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 0.16267 0.96661 0.77899 1.00000
  Zn1 Zn 0.08903 0.27377 0.23767 1.00000
  H1 H 0.56343 0.01637 0.27971 1.00000
  H2 H 0.94860 0.46735 0.99141 1.00000
  H3 H 0.09797 0.61461 0.54934 1.00000
  H4 H 0.50312 0.93582 0.95615 1.00000
  H5 H 0.38130 0.49645 0.50170 1.00000
  H6 H 0.50388 0.47901 0.95503 1.00000
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