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Ce3CuAg3Rh2

Alexandria ALEX

Alex-ID: agm040504577 · Space group: P-62m (#189)

Basic Information

Formula
Ce3CuAg3Rh2
Alex-ID
agm040504577
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
187.65
ų
Cell a
7.4584
Å
Cell b
7.4584
Å
Cell c
3.8952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3CuAg3Rh2
Ce
3.00 · 33.3%
Cu
1.00 · 11.1%
Ag
3.00 · 33.3%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.3928
eV/atom
Corrected total energy
-48.7536
eV
Raw total energy
-48.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
17.6151
Total magnetisation
1.8356
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

CeAgRh CeCu4Ag CeAg2 CeRh

Computed at

2025-01-04 04:06:42

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: agm040504577).

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 agm040504577
data_agm040504577
_cell_length_a     7.45837
_cell_length_b     7.45837
_cell_length_c     3.89522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.65099
_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 0.58002 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.58002 0.50000 1.00000
  Ce3 Ce 0.41998 0.41998 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.76307 0.76307 0.00000 1.00000
  Ag2 Ag 0.00000 0.23693 0.00000 1.00000
  Ag3 Ag 0.23693 0.00000 0.00000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
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