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Ac3(CeRu2)2

Alexandria ALEX

Alex-ID: agm005595092 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(CeRu2)2
Alex-ID
agm005595092
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.56
ų
Cell a
4.3106
Å
Cell b
6.3036
Å
Cell c
9.3946
Å
α angle
101.30
°
β angle
89.92
°
γ angle
110.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(CeRu2)2
Ac
3.00 · 33.3%
Ce
2.00 · 22.2%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.2762
eV/atom
Corrected total energy
-63.7822
eV
Raw total energy
-63.7822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_361_spg12

Decomposition

CeRu2 CeRu Ac2Ru

Computed at

2023-06-28 02:53:55.291182

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: agm005595092).

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 agm005595092
data_agm005595092
_cell_length_a     4.31060
_cell_length_b     6.30362
_cell_length_c     9.39456
_cell_angle_alpha  101.30014
_cell_angle_beta   89.91891
_cell_angle_gamma  110.04357
_cell_volume       234.56331
_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
  Ac1 Ac 0.38170 0.76146 0.61418 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.61830 0.23854 0.38582 1.00000
  Ce1 Ce 0.31969 0.64146 0.21277 1.00000
  Ce2 Ce 0.68031 0.35854 0.78723 1.00000
  Ru1 Ru 0.71791 0.43711 0.09567 1.00000
  Ru2 Ru 0.09353 0.18816 0.64194 1.00000
  Ru3 Ru 0.90647 0.81184 0.35806 1.00000
  Ru4 Ru 0.28209 0.56289 0.90433 1.00000
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