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Ca(Ce2Ru)4

Alexandria ALEX

Alex-ID: agm097609302 · Space group: P1 (#1)

Basic Information

Formula
Ca(Ce2Ru)4
Alex-ID
agm097609302
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
319.89
ų
Cell a
4.5109
Å
Cell b
9.4697
Å
Cell c
9.6440
Å
α angle
51.44
°
β angle
91.30
°
γ angle
96.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ce2Ru)4
Ca
1.00 · 7.7%
Ce
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-0.1387
eV/atom
Corrected total energy
-88.3791
eV
Raw total energy
-88.3791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
24.2678
Total magnetisation
0.0428
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Ce16Ru9 Ca Ce

Computed at

2025-06-20 21:22:07

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: agm097609302).

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 agm097609302
data_agm097609302
_cell_length_a     4.51091
_cell_length_b     9.46967
_cell_length_c     9.64400
_cell_angle_alpha  51.44410
_cell_angle_beta   91.29556
_cell_angle_gamma  96.02123
_cell_volume       319.89184
_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 0.69964 0.11132 0.90539 1.00000
  Ce1 Ce 0.22158 0.16487 0.16046 1.00000
  Ce2 Ce 0.11112 0.68974 0.24152 1.00000
  Ce3 Ce 0.27798 0.52199 0.68512 1.00000
  Ce4 Ce 0.20560 0.23886 0.54756 1.00000
  Ce5 Ce 0.65828 0.84726 0.42765 1.00000
  Ce6 Ce 0.69477 0.29814 0.33313 1.00000
  Ce7 Ce 0.80790 0.52114 0.87525 1.00000
  Ce8 Ce 0.58204 0.85127 0.77521 1.00000
  Ru1 Ru 0.13019 0.86024 0.91042 1.00000
  Ru2 Ru 0.25410 0.47505 0.09024 1.00000
  Ru3 Ru 0.76713 0.49514 0.49768 1.00000
  Ru4 Ru 0.08967 0.92497 0.55038 1.00000
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