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CeSc6Ru5

Alexandria ALEX

Alex-ID: agm006136352 · Space group: Cmmm (#65)

Basic Information

Formula
CeSc6Ru5
Alex-ID
agm006136352
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.97
ų
Cell a
4.5866
Å
Cell b
6.6855
Å
Cell c
7.4144
Å
α angle
90.00
°
β angle
108.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc6Ru5
Sc
6.00 · 50.0%
Ru
5.00 · 41.7%
Ce
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-95.2322
eV
Raw total energy
-95.2322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.1413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_178_spg10

Decomposition

Ce(ScRu)3 Sc3Ru2

Computed at

2023-09-06 04:33:20.772529

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: agm006136352).

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 agm006136352
data_agm006136352
_cell_length_a     4.58656
_cell_length_b     6.68545
_cell_length_c     7.41442
_cell_angle_alpha  90.00010
_cell_angle_beta   108.20165
_cell_angle_gamma  89.99992
_cell_volume       215.97400
_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
  Sc1 Sc 0.82371 0.73759 0.64618 1.00000
  Sc2 Sc 0.82371 0.26240 0.64617 1.00000
  Sc3 Sc 0.50000 0.28144 1.00000 1.00000
  Sc4 Sc 0.50000 0.71856 0.00000 1.00000
  Sc5 Sc 0.17629 0.73760 0.35383 1.00000
  Sc6 Sc 0.17629 0.26241 0.35382 1.00000
  Ru1 Ru 0.66630 0.50000 0.33358 1.00000
  Ru2 Ru 0.34862 1.00000 0.69403 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.65138 0.00000 0.30597 1.00000
  Ru5 Ru 0.33370 0.50000 0.66642 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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