Navigation

HEAS Data Platform · Materials Science Database

Ce(HfRh4)3

Alexandria ALEX

Alex-ID: agm045455891 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce(HfRh4)3
Alex-ID
agm045455891
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.34
ų
Cell a
3.9701
Å
Cell b
3.9701
Å
Cell c
15.9465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(HfRh4)3
Ce
1.00 · 6.3%
Hf
3.00 · 18.8%
Rh
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.7224
eV/atom
Corrected total energy
-135.5695
eV
Raw total energy
-135.5695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_326_spg10

Decomposition

CeHf4Rh15 CeHfRh6

Computed at

2024-11-02 21:31:15.963504

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: agm045455891).

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 agm045455891
data_agm045455891
_cell_length_a     3.97006
_cell_length_b     3.97006
_cell_length_c     15.94655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.33940
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.25462 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.74538 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.25308 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.74692 1.00000
  Rh5 Rh 0.50000 0.00000 0.13177 1.00000
  Rh6 Rh 0.50000 0.00000 0.37672 1.00000
  Rh7 Rh 0.50000 0.00000 0.62328 1.00000
  Rh8 Rh 0.50000 0.00000 0.86823 1.00000
  Rh9 Rh 0.00000 0.50000 0.13177 1.00000
  Rh10 Rh 0.00000 0.50000 0.37672 1.00000
  Rh11 Rh 0.00000 0.50000 0.62328 1.00000
  Rh12 Rh 0.00000 0.50000 0.86823 1.00000
Get direct link