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Ce6ThZr3Rh2

Alexandria ALEX

Alex-ID: agm012315554 · Space group: P-31m (#162)

Basic Information

Formula
Ce6ThZr3Rh2
Alex-ID
agm012315554
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
283.31
ų
Cell a
5.4386
Å
Cell b
5.4386
Å
Cell c
11.0604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6ThZr3Rh2
Ce
6.00 · 50.0%
Th
1.00 · 8.3%
Zr
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2603
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-83.8519
eV
Raw total energy
-83.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Zr2Rh Ce ThRh Zr

Computed at

2024-06-28 11:22:58.304296

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: agm012315554).

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 agm012315554
data_agm012315554
_cell_length_a     5.43855
_cell_length_b     5.43855
_cell_length_c     11.06037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.31326
_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 0.36163 0.00000 0.24007 1.00000
  Ce2 Ce 0.00000 0.63837 0.75993 1.00000
  Ce3 Ce 0.63837 0.00000 0.75993 1.00000
  Ce4 Ce 0.63837 0.63837 0.24007 1.00000
  Ce5 Ce 0.00000 0.36163 0.24007 1.00000
  Ce6 Ce 0.36163 0.36163 0.75993 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.33333 0.66667 0.50000 1.00000
  Zr2 Zr 0.66667 0.33333 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 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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