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Ce3(ZnSi)4

Alexandria ALEX

Alex-ID: agm008986920 · Space group: Immm (#71)

Basic Information

Formula
Ce3(ZnSi)4
Alex-ID
agm008986920
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
209.33
ų
Cell a
8.2002
Å
Cell b
8.2002
Å
Cell c
8.2002
Å
α angle
149.29
°
β angle
131.49
°
γ angle
58.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ZnSi)4
Ce
3.00 · 27.3%
Zn
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.4455
eV/atom
Corrected total energy
-49.5072
eV
Raw total energy
-49.5072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.2999
Total magnetisation
1.9089
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

Ce2Zn17 Ce3Zn22 Ce2ZnSi3

Computed at

2024-04-24 02:28:50.386678

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: agm008986920).

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 agm008986920
data_agm008986920
_cell_length_a     8.20020
_cell_length_b     8.20020
_cell_length_c     8.20020
_cell_angle_alpha  149.28884
_cell_angle_beta   131.48755
_cell_angle_gamma  58.51938
_cell_volume       209.33297
_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 0.86901 0.36901 0.50000 1.00000
  Ce2 Ce 0.13099 0.63099 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.47141 0.16163 0.30978 1.00000
  Zn2 Zn 0.14815 0.83837 0.30978 1.00000
  Zn3 Zn 0.52859 0.83837 0.69022 1.00000
  Zn4 Zn 0.85185 0.16163 0.69022 1.00000
  Si1 Si 0.28876 0.28876 0.00000 1.00000
  Si2 Si 0.71124 0.71124 0.00000 1.00000
  Si3 Si 0.82262 0.00000 0.82262 1.00000
  Si4 Si 0.17738 0.00000 0.17738 1.00000
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