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CeTm3Rh8

Alexandria ALEX

Alex-ID: agm005991495 · Space group: R3m (#160)

Basic Information

Formula
CeTm3Rh8
Alex-ID
agm005991495
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
212.85
ų
Cell a
5.3205
Å
Cell b
5.3205
Å
Cell c
9.2098
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm3Rh8
Ce
1.00 · 8.3%
Tm
3.00 · 25.0%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.7452
eV/atom
Corrected total energy
-87.1023
eV
Raw total energy
-87.1023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5633
Total magnetisation
0.1203
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

TmRh2 CeRh2

Computed at

2023-09-09 15:11:40.380554

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: agm005991495).

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 agm005991495
data_agm005991495
_cell_length_a     5.32049
_cell_length_b     5.32049
_cell_length_c     9.20983
_cell_angle_alpha  73.21099
_cell_angle_beta   73.21099
_cell_angle_gamma  60.00000
_cell_volume       212.85107
_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 0.87569 0.87569 0.37294 1.00000
  Tm1 Tm 0.37436 0.37436 0.87692 1.00000
  Tm2 Tm 0.00110 0.00110 0.99670 1.00000
  Tm3 Tm 0.49900 0.49900 0.50299 1.00000
  Rh1 Rh 0.93662 0.43843 0.18652 1.00000
  Rh2 Rh 0.43727 0.93715 0.68843 1.00000
  Rh3 Rh 0.43843 0.43843 0.18652 1.00000
  Rh4 Rh 0.93715 0.93715 0.68843 1.00000
  Rh5 Rh 0.18724 0.18724 0.43829 1.00000
  Rh6 Rh 0.68756 0.68756 0.93731 1.00000
  Rh7 Rh 0.43843 0.93662 0.18652 1.00000
  Rh8 Rh 0.93715 0.43727 0.68843 1.00000
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