Navigation

HEAS Data Platform · Materials Science Database

Ce2ScRu3

Alexandria ALEX

Alex-ID: agm005708346 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce2ScRu3
Alex-ID
agm005708346
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
230.97
ų
Cell a
4.6641
Å
Cell b
4.6641
Å
Cell c
12.2598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ScRu3
Ce
4.00 · 33.3%
Sc
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.4106
eV/atom
Corrected total energy
-96.9803
eV
Raw total energy
-96.9803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
9.3615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

CeSc3Ru4 CeRu

Computed at

2023-08-24 20:53:13.955823

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: agm005708346).

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 agm005708346
data_agm005708346
_cell_length_a     4.66410
_cell_length_b     4.66410
_cell_length_c     12.25983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.96768
_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 0.50000 1.00000
  Ce2 Ce 0.33333 0.66667 0.17538 1.00000
  Ce3 Ce 0.66667 0.33333 0.82462 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.65825 1.00000
  Sc2 Sc 0.66667 0.33333 0.34175 1.00000
  Ru1 Ru 0.33333 0.66667 0.42085 1.00000
  Ru2 Ru 0.66667 0.33333 0.11232 1.00000
  Ru3 Ru 0.00000 0.00000 0.73725 1.00000
  Ru4 Ru 0.00000 0.00000 0.26275 1.00000
  Ru5 Ru 0.33333 0.66667 0.88768 1.00000
  Ru6 Ru 0.66667 0.33333 0.57915 1.00000
Get direct link