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Ce2Ho(TmRu2)3

Alexandria ALEX

Alex-ID: agm045260666 · Space group: Immm (#71)

Basic Information

Formula
Ce2Ho(TmRu2)3
Alex-ID
agm045260666
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.99
ų
Cell a
8.2759
Å
Cell b
8.2759
Å
Cell c
4.8205
Å
α angle
73.10
°
β angle
73.10
°
γ angle
119.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ho(TmRu2)3
Ce
2.00 · 16.7%
Ho
1.00 · 8.3%
Tm
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.4377
eV/atom
Corrected total energy
-90.7679
eV
Raw total energy
-90.7679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
6.5009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

CeTm2Ru3 CeHo2TmRu4 CeRu

Computed at

2024-11-01 04:40:10.338830

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: agm045260666).

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 agm045260666
data_agm045260666
_cell_length_a     8.27588
_cell_length_b     8.27588
_cell_length_c     4.82047
_cell_angle_alpha  73.10076
_cell_angle_beta   73.10076
_cell_angle_gamma  119.67146
_cell_volume       233.98844
_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 0.66782 0.33218 0.00000 1.00000
  Ce2 Ce 0.33218 0.66782 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.83874 0.16126 0.50000 1.00000
  Tm2 Tm 0.16126 0.83874 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.57650 0.91686 0.25265 1.00000
  Ru2 Ru 0.73839 0.73839 0.76154 1.00000
  Ru3 Ru 0.42350 0.08314 0.74735 1.00000
  Ru4 Ru 0.91686 0.57650 0.25265 1.00000
  Ru5 Ru 0.26161 0.26161 0.23846 1.00000
  Ru6 Ru 0.08314 0.42350 0.74735 1.00000
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