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Ce3Ho3Ru4

Alexandria ALEX

Alex-ID: agm008973610 · Space group: Pm (#6)

Basic Information

Formula
Ce3Ho3Ru4
Alex-ID
agm008973610
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
227.22
ų
Cell a
7.3070
Å
Cell b
3.4653
Å
Cell c
8.9738
Å
α angle
90.00
°
β angle
90.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ho3Ru4
Ce
3.00 · 30.0%
Ho
3.00 · 30.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.3767
eV/atom
Corrected total energy
-72.4071
eV
Raw total energy
-72.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4262
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A3B3C4_15_spg38

Decomposition

Ce4Ru3 Ce(HoRu)2 Ce16Ru9

Computed at

2025-02-22 04:21:31

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: agm008973610).

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 agm008973610
data_agm008973610
_cell_length_a     7.30695
_cell_length_b     3.46530
_cell_length_c     8.97381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.11480
_cell_angle_gamma  90.00000
_cell_volume       227.22338
_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 0.00651 0.00000 0.49846 1.00000
  Ce2 Ce 0.49913 0.00000 0.00236 1.00000
  Ce3 Ce 0.87069 0.50000 0.17258 1.00000
  Ho1 Ho 0.12725 0.50000 0.82965 1.00000
  Ho2 Ho 0.36947 0.50000 0.33075 1.00000
  Ho3 Ho 0.62960 0.50000 0.66694 1.00000
  Ru1 Ru 0.30673 0.00000 0.59911 1.00000
  Ru2 Ru 0.69723 0.00000 0.39682 1.00000
  Ru3 Ru 0.80495 0.00000 0.90674 1.00000
  Ru4 Ru 0.18843 0.00000 0.09659 1.00000
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