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Ce5TmRu6

Alexandria ALEX

Alex-ID: agm003675615 · Space group: C2/m (#12)

Basic Information

Formula
Ce5TmRu6
Alex-ID
agm003675615
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.83
ų
Cell a
4.9373
Å
Cell b
8.2876
Å
Cell c
8.3232
Å
α angle
60.14
°
β angle
73.68
°
γ angle
55.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5TmRu6
Ce
5.00 · 41.7%
Tm
1.00 · 8.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.3409
eV/atom
Corrected total energy
-93.8869
eV
Raw total energy
-93.8869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CeTm2Ru3 CeRu

Computed at

2022-04-10 02:40:52.761427

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: agm003675615).

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 agm003675615
data_agm003675615
_cell_length_a     4.93730
_cell_length_b     8.28758
_cell_length_c     8.32324
_cell_angle_alpha  60.14163
_cell_angle_beta   73.68215
_cell_angle_gamma  55.64289
_cell_volume       243.83406
_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 0.50000 0.16296 0.67408 1.00000
  Ce2 Ce 1.00000 0.33161 0.33677 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.66839 0.66323 1.00000
  Ce5 Ce 0.50000 0.83704 0.32592 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.70886 0.09503 0.33356 1.00000
  Ru2 Ru 0.29114 0.57142 0.33356 1.00000
  Ru3 Ru 0.26480 0.24961 1.00000 1.00000
  Ru4 Ru 0.73520 0.75039 0.00000 1.00000
  Ru5 Ru 0.70886 0.42858 0.66644 1.00000
  Ru6 Ru 0.29114 0.90497 0.66644 1.00000
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