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Ce8ThRh2

Alexandria ALEX

Alex-ID: agm003525545 · Space group: C2/m (#12)

Basic Information

Formula
Ce8ThRh2
Alex-ID
agm003525545
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.75
ų
Cell a
6.5670
Å
Cell b
7.6198
Å
Cell c
7.6198
Å
α angle
51.14
°
β angle
99.62
°
γ angle
99.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8ThRh2
Ce
8.00 · 72.7%
Th
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-71.1613
eV
Raw total energy
-71.1613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
32.3846
Total magnetisation
3.0165
μB

Additional Information

Prototype ID

AB2C8_286_spg12

Decomposition

Ce ThRh CeRh

Computed at

2022-03-17 09:36:02.713801

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: agm003525545).

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 agm003525545
data_agm003525545
_cell_length_a     6.56695
_cell_length_b     7.61981
_cell_length_c     7.61981
_cell_angle_alpha  51.13701
_cell_angle_beta   99.61876
_cell_angle_gamma  99.61876
_cell_volume       291.75136
_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 0.40155 0.35430 0.86934 1.00000
  Ce2 Ce 0.59845 0.13066 0.64570 1.00000
  Ce3 Ce 0.13736 0.77639 0.77639 1.00000
  Ce4 Ce 0.86264 0.22361 0.22361 1.00000
  Ce5 Ce 0.40155 0.86934 0.35430 1.00000
  Ce6 Ce 0.59845 0.64570 0.13066 1.00000
  Ce7 Ce 0.82154 0.53706 0.53706 1.00000
  Ce8 Ce 0.17846 0.46294 0.46294 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.70276 0.72883 0.72883 1.00000
  Rh2 Rh 0.29724 0.27117 0.27117 1.00000
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