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CeZn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007457567 · Space group: C2 (#5)

Basic Information

Formula
CeZn(H4Rh)2
Alex-ID
agm007457567
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
103.56
ų
Cell a
4.5852
Å
Cell b
4.5852
Å
Cell c
6.3477
Å
α angle
68.08
°
β angle
68.08
°
γ angle
59.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn(H4Rh)2
Ce
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.3417
eV/atom
Corrected total energy
-51.9338
eV
Raw total energy
-51.9338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
8.3512
Total magnetisation
1.0973
μB

Additional Information

Prototype ID

ABC2D8_195_spg5

Decomposition

Zn(H2Rh)2 CeH6Rh H2 Zn4Rh3

Computed at

2024-03-26 10:57:49.429899

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: agm007457567).

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 agm007457567
data_agm007457567
_cell_length_a     4.58525
_cell_length_b     4.58525
_cell_length_c     6.34771
_cell_angle_alpha  68.08191
_cell_angle_beta   68.08191
_cell_angle_gamma  59.22651
_cell_volume       103.55855
_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 0.52305 0.47695 0.00000 1.00000
  Zn1 Zn 0.03593 0.96407 0.50000 1.00000
  H1 H 0.94065 0.91430 0.15759 1.00000
  H2 H 0.53854 0.82598 0.59952 1.00000
  H3 H 0.08570 0.05935 0.84241 1.00000
  H4 H 0.17402 0.46146 0.40048 1.00000
  H5 H 0.10619 0.56828 0.78503 1.00000
  H6 H 0.96148 0.39960 0.16784 1.00000
  H7 H 0.60040 0.03852 0.83216 1.00000
  H8 H 0.43172 0.89381 0.21497 1.00000
  Rh1 Rh 0.34295 0.24098 0.64768 1.00000
  Rh2 Rh 0.75902 0.65705 0.35232 1.00000
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