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Ce2Ho(ScRu2)3

Alexandria ALEX

Alex-ID: agm040298949 · Space group: Immm (#71)

Basic Information

Formula
Ce2Ho(ScRu2)3
Alex-ID
agm040298949
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.35
ų
Cell a
8.1105
Å
Cell b
8.1105
Å
Cell c
8.1105
Å
α angle
146.28
°
β angle
131.62
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ho(ScRu2)3
Ce
2.00 · 16.7%
Ho
1.00 · 8.3%
Sc
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-97.0758
eV
Raw total energy
-97.0758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
5.4567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

CeHo2Ru3 CeSc3Ru4 CeRu

Computed at

2025-02-26 02:54:20

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: agm040298949).

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 agm040298949
data_agm040298949
_cell_length_a     8.11048
_cell_length_b     8.11048
_cell_length_c     8.11048
_cell_angle_alpha  146.28137
_cell_angle_beta   131.61530
_cell_angle_gamma  60.27091
_cell_volume       219.35152
_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 0.83267 0.83267 0.00000 1.00000
  Ce2 Ce 0.16733 0.16733 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.66135 0.16135 0.50000 1.00000
  Sc2 Sc 0.33865 0.83865 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.41574 0.66972 0.74601 1.00000
  Ru2 Ru 0.24003 0.00000 0.24003 1.00000
  Ru3 Ru 0.58426 0.33028 0.25399 1.00000
  Ru4 Ru 0.07629 0.33028 0.74601 1.00000
  Ru5 Ru 0.75997 0.00000 0.75997 1.00000
  Ru6 Ru 0.92371 0.66972 0.25399 1.00000
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