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Ce3TmRh3

Alexandria ALEX

Alex-ID: agm003545778 · Space group: C2/m (#12)

Basic Information

Formula
Ce3TmRh3
Alex-ID
agm003545778
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.02
ų
Cell a
6.8387
Å
Cell b
6.8387
Å
Cell c
6.9482
Å
α angle
90.40
°
β angle
90.40
°
γ angle
97.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3TmRh3
Ce
6.00 · 42.9%
Tm
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.6300
eV/atom
Corrected total energy
-97.4752
eV
Raw total energy
-97.4752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
22.5931
Total magnetisation
1.8494
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

TmRh Ce CeRh

Computed at

2022-04-04 06:04:35.993557

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: agm003545778).

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 agm003545778
data_agm003545778
_cell_length_a     6.83871
_cell_length_b     6.83871
_cell_length_c     6.94817
_cell_angle_alpha  90.40283
_cell_angle_beta   90.40283
_cell_angle_gamma  97.67440
_cell_volume       322.02290
_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 0.63573 0.63573 0.39139 1.00000
  Ce2 Ce 0.18526 0.81474 0.50000 1.00000
  Ce3 Ce 0.81474 0.18526 0.50000 1.00000
  Ce4 Ce 0.25261 0.74739 0.00000 1.00000
  Ce5 Ce 0.74739 0.25261 0.00000 1.00000
  Ce6 Ce 0.36427 0.36427 0.60861 1.00000
  Tm1 Tm 0.75175 0.75175 0.88352 1.00000
  Tm2 Tm 0.24825 0.24825 0.11648 1.00000
  Rh1 Rh 0.94041 0.94041 0.21355 1.00000
  Rh2 Rh 0.02786 0.48457 0.77023 1.00000
  Rh3 Rh 0.48457 0.02786 0.77023 1.00000
  Rh4 Rh 0.97214 0.51543 0.22977 1.00000
  Rh5 Rh 0.51543 0.97214 0.22977 1.00000
  Rh6 Rh 0.05959 0.05959 0.78645 1.00000
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