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Ce3(ZnRu)2

Alexandria ALEX

Alex-ID: agm009850515 · Space group: Cmmm (#65)

Basic Information

Formula
Ce3(ZnRu)2
Alex-ID
agm009850515
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.39
ų
Cell a
11.5148
Å
Cell b
11.5148
Å
Cell c
3.6891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ZnRu)2
Ce
3.00 · 42.9%
Zn
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.2683
eV/atom
Corrected total energy
-40.7879
eV
Raw total energy
-40.7879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.1874
Total magnetisation
1.5310
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

CeZnRu Ce3ZnRu2 Ce2Zn3Ru

Computed at

2024-04-06 15:00:55

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: agm009850515).

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 agm009850515
data_agm009850515
_cell_length_a     11.51484
_cell_length_b     11.51484
_cell_length_c     3.68905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.35390
_cell_volume       156.38785
_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 0.67461 0.32539 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.32539 0.67461 0.00000 1.00000
  Zn1 Zn 0.91480 0.08520 0.50000 1.00000
  Zn2 Zn 0.08520 0.91480 0.50000 1.00000
  Ru1 Ru 0.79744 0.20256 0.50000 1.00000
  Ru2 Ru 0.20256 0.79744 0.50000 1.00000
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