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CeZr(ScRu2)2

Alexandria ALEX

Alex-ID: agm033457930 · Space group: Cmmm (#65)

Basic Information

Formula
CeZr(ScRu2)2
Alex-ID
agm033457930
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
142.36
ų
Cell a
5.7025
Å
Cell b
5.7025
Å
Cell c
4.6283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZr(ScRu2)2
Ce
1.00 · 12.5%
Zr
1.00 · 12.5%
Sc
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.5531
eV/atom
Corrected total energy
-68.6734
eV
Raw total energy
-68.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
5.5899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_45_spg23

Decomposition

CeRu CeSc3Ru4 Zr2ScRu3

Computed at

2024-11-08 21:27:44.214560

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: agm033457930).

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 agm033457930
data_agm033457930
_cell_length_a     5.70246
_cell_length_b     5.70246
_cell_length_c     4.62828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.93197
_cell_volume       142.36141
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.74511 0.25489 0.50000 1.00000
  Sc2 Sc 0.25489 0.74511 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.74607 0.74607 0.50000 1.00000
  Ru4 Ru 0.25393 0.25393 0.50000 1.00000
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