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CeZnH3

Alexandria ALEX

Alex-ID: agm005758560 · Space group: Immm (#71)

Basic Information

Formula
CeZnH3
Alex-ID
agm005758560
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.46
ų
Cell a
3.8073
Å
Cell b
6.4713
Å
Cell c
6.1961
Å
α angle
121.48
°
β angle
107.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZnH3
Ce
2.00 · 20.0%
Zn
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.3591
eV/atom
Corrected total energy
-37.4532
eV
Raw total energy
-37.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
12.1220
Total magnetisation
1.9315
μB

Additional Information

Prototype ID

ABC3_7541_spg71

Decomposition

CeH3 Zn

Computed at

2023-07-04 03:08:15.555856

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: agm005758560).

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 agm005758560
data_agm005758560
_cell_length_a     3.80730
_cell_length_b     6.47127
_cell_length_c     6.19608
_cell_angle_alpha  121.48270
_cell_angle_beta   107.87603
_cell_angle_gamma  90.00084
_cell_volume       121.46119
_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 0.72996 0.65034 0.11027 1.00000
  Ce2 Ce 0.35653 0.27665 0.36287 1.00000
  Zn1 Zn 0.04385 0.76871 0.73660 1.00000
  Zn2 Zn 0.04383 0.15856 0.73660 1.00000
  H1 H 0.22588 0.44326 0.10215 1.00000
  H2 H 0.22586 0.84926 0.10208 1.00000
  H3 H 0.86050 0.07770 0.37099 1.00000
  H4 H 0.54313 0.67053 0.73660 1.00000
  H5 H 0.54311 0.25645 0.73657 1.00000
  H6 H 0.86055 0.48375 0.37108 1.00000
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