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Ce3Zn7Ru2

Alexandria ALEX

Alex-ID: agm026296296 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Zn7Ru2
Alex-ID
agm026296296
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.01
ų
Cell a
9.4717
Å
Cell b
9.4717
Å
Cell c
9.4717
Å
α angle
32.57
°
β angle
32.57
°
γ angle
32.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn7Ru2
Ce
3.00 · 25.0%
Zn
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-47.7463
eV
Raw total energy
-47.7463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4444
Total magnetisation
2.0930
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CeZn3 CeZn2Ru

Computed at

2025-05-17 18:06:16

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: agm026296296).

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 agm026296296
data_agm026296296
_cell_length_a     9.47170
_cell_length_b     9.47170
_cell_length_c     9.47170
_cell_angle_alpha  32.57143
_cell_angle_beta   32.57143
_cell_angle_gamma  32.57143
_cell_volume       219.00927
_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 0.00000 1.00000
  Ce2 Ce 0.15060 0.15060 0.15060 1.00000
  Ce3 Ce 0.84940 0.84940 0.84940 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.08062 0.57944 0.57944 1.00000
  Zn3 Zn 0.57944 0.57944 0.08062 1.00000
  Zn4 Zn 0.57944 0.08062 0.57944 1.00000
  Zn5 Zn 0.91938 0.42056 0.42056 1.00000
  Zn6 Zn 0.42056 0.91938 0.42056 1.00000
  Zn7 Zn 0.42056 0.42056 0.91938 1.00000
  Ru1 Ru 0.33438 0.33438 0.33438 1.00000
  Ru2 Ru 0.66562 0.66562 0.66562 1.00000
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