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Ce3ZnIn3Rh2

Alexandria ALEX

Alex-ID: agm034247677 · Space group: P-62m (#189)

Basic Information

Formula
Ce3ZnIn3Rh2
Alex-ID
agm034247677
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
202.44
ų
Cell a
7.6157
Å
Cell b
7.6157
Å
Cell c
4.0303
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ZnIn3Rh2
Ce
3.00 · 33.3%
Zn
1.00 · 11.1%
In
3.00 · 33.3%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.5890
eV/atom
Corrected total energy
-47.3929
eV
Raw total energy
-47.3929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0512
Total magnetisation
1.1860
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

CeZnRh Ce5(In2Rh)2 CeInRh CeIn3

Computed at

2024-12-30 07:11:22

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: agm034247677).

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 agm034247677
data_agm034247677
_cell_length_a     7.61569
_cell_length_b     7.61569
_cell_length_c     4.03033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.43730
_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 0.41815 0.00000 1.00000
  Ce2 Ce 0.58185 0.58185 0.00000 1.00000
  Ce3 Ce 0.41815 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74706 0.00000 0.50000 1.00000
  In2 In 0.25294 0.25294 0.50000 1.00000
  In3 In 0.00000 0.74706 0.50000 1.00000
  Rh1 Rh 0.33333 0.66667 0.50000 1.00000
  Rh2 Rh 0.66667 0.33333 0.50000 1.00000
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