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CaCe2Ru3

Alexandria ALEX

Alex-ID: agm032272913 · Space group: C2/m (#12)

Basic Information

Formula
CaCe2Ru3
Alex-ID
agm032272913
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.74
ų
Cell a
4.6943
Å
Cell b
7.0263
Å
Cell c
8.6836
Å
α angle
112.00
°
β angle
102.92
°
γ angle
96.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2Ru3
Ca
2.00 · 16.7%
Ce
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.2037
eV/atom
Corrected total energy
-85.8387
eV
Raw total energy
-85.8387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
7.2191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

CeRu2 Ca2CeRu2 CeRu

Computed at

2025-04-13 14:08:20

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: agm032272913).

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 agm032272913
data_agm032272913
_cell_length_a     4.69435
_cell_length_b     7.02634
_cell_length_c     8.68359
_cell_angle_alpha  112.00115
_cell_angle_beta   102.91726
_cell_angle_gamma  96.39458
_cell_volume       252.73662
_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
  Ca1 Ca 0.84078 0.84035 0.68109 1.00000
  Ca2 Ca 0.15922 0.15965 0.31891 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.17708 0.67772 0.35547 1.00000
  Ce4 Ce 0.82292 0.32228 0.64453 1.00000
  Ru1 Ru 0.89006 0.26301 0.99997 1.00000
  Ru2 Ru 0.10994 0.73699 0.00003 1.00000
  Ru3 Ru 0.61641 0.87951 0.33287 1.00000
  Ru4 Ru 0.28555 0.54652 0.66791 1.00000
  Ru5 Ru 0.71445 0.45348 0.33209 1.00000
  Ru6 Ru 0.38359 0.12049 0.66713 1.00000
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