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CeRhAu

Alexandria ALEX

Alex-ID: agm001848827 · Space group: I4mm (#107)

Basic Information

Formula
CeRhAu
Alex-ID
agm001848827
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
61.86
ų
Cell a
3.6169
Å
Cell b
3.6169
Å
Cell c
5.3760
Å
α angle
109.66
°
β angle
109.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeRhAu
Au
1.00 · 33.3%
Rh
1.00 · 33.3%
Ce
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-0.5566
eV/atom
Corrected total energy
-18.2326
eV
Raw total energy
-18.2326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0875
eV
DOS at Fermi level
2.7351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Ce3Rh3Au2 CeAu2 CeRh2Au

Computed at

2021-09-19 07:45:15

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: agm001848827).

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 agm001848827
data_agm001848827
_cell_length_a     3.61691
_cell_length_b     3.61691
_cell_length_c     5.37599
_cell_angle_alpha  109.65734
_cell_angle_beta   109.65734
_cell_angle_gamma  90.00000
_cell_volume       61.86041
_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
  Au1 Au 0.61972 0.61972 0.23944 1.00000
  Rh1 Rh 0.29654 0.29654 0.59307 1.00000
  Ce1 Ce 0.93374 0.93374 0.86748 1.00000
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