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CeHf2(ScRu2)3

Alexandria ALEX

Alex-ID: agm040587154 · Space group: Immm (#71)

Basic Information

Formula
CeHf2(ScRu2)3
Alex-ID
agm040587154
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.57
ų
Cell a
7.9867
Å
Cell b
7.9867
Å
Cell c
7.9867
Å
α angle
146.53
°
β angle
131.79
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHf2(ScRu2)3
Ce
1.00 · 8.3%
Hf
2.00 · 16.7%
Sc
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.6512
eV/atom
Corrected total energy
-108.3049
eV
Raw total energy
-108.3049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_319_spg12

Decomposition

CeSc3Ru4 Hf2ScRu3 CeRu

Computed at

2024-12-04 10:48:03

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: agm040587154).

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 agm040587154
data_agm040587154
_cell_length_a     7.98674
_cell_length_b     7.98674
_cell_length_c     7.98674
_cell_angle_alpha  146.53313
_cell_angle_beta   131.78712
_cell_angle_gamma  59.96230
_cell_volume       207.57399
_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 0.50000 0.00000 1.00000
  Hf1 Hf 0.83422 0.83422 0.00000 1.00000
  Hf2 Hf 0.16578 0.16578 0.00000 1.00000
  Sc1 Sc 0.67264 0.17264 0.50000 1.00000
  Sc2 Sc 0.32736 0.82736 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.41669 0.66767 0.74902 1.00000
  Ru2 Ru 0.24745 0.00000 0.24745 1.00000
  Ru3 Ru 0.58331 0.33233 0.25098 1.00000
  Ru4 Ru 0.08135 0.33233 0.74902 1.00000
  Ru5 Ru 0.75255 0.00000 0.75255 1.00000
  Ru6 Ru 0.91865 0.66767 0.25098 1.00000
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