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Ce4ZnRh

Alexandria ALEX

Alex-ID: agm003753261 · Space group: C2/c (#15)

Basic Information

Formula
Ce4ZnRh
Alex-ID
agm003753261
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
287.22
ų
Cell a
5.8624
Å
Cell b
7.5364
Å
Cell c
8.3719
Å
α angle
105.26
°
β angle
96.31
°
γ angle
122.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ZnRh
Ce
8.00 · 66.7%
Zn
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.1930
eV/atom
Corrected total energy
-67.0466
eV
Raw total energy
-67.0466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8325
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC4_2091_spg15

Decomposition

CeZnRh Ce

Computed at

2022-04-19 14:21:37.592260

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: agm003753261).

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 agm003753261
data_agm003753261
_cell_length_a     5.86243
_cell_length_b     7.53640
_cell_length_c     8.37193
_cell_angle_alpha  105.26446
_cell_angle_beta   96.31262
_cell_angle_gamma  122.24872
_cell_volume       287.22282
_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 0.24890 0.95775 0.52873 1.00000
  Ce2 Ce 0.04300 0.84382 0.17438 1.00000
  Ce3 Ce 0.22017 0.42902 0.47127 1.00000
  Ce4 Ce 0.36861 0.66944 0.82562 1.00000
  Ce5 Ce 0.75110 0.04225 0.47127 1.00000
  Ce6 Ce 0.77983 0.57098 0.52873 1.00000
  Ce7 Ce 0.95700 0.15618 0.82562 1.00000
  Ce8 Ce 0.63139 0.33056 0.17438 1.00000
  Zn1 Zn 0.33569 0.58569 0.17138 1.00000
  Zn2 Zn 0.66431 0.41431 0.82862 1.00000
  Rh1 Rh 0.81270 0.06270 0.12540 1.00000
  Rh2 Rh 0.18730 0.93730 0.87460 1.00000
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