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Ce3Zn5Ag6

Alexandria ALEX

Alex-ID: agm017325045 · Space group: Immm (#71)

Basic Information

Formula
Ce3Zn5Ag6
Alex-ID
agm017325045
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.48
ų
Cell a
8.4183
Å
Cell b
8.4183
Å
Cell c
8.4183
Å
α angle
147.64
°
β angle
114.96
°
γ angle
74.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn5Ag6
Ce
3.00 · 21.4%
Zn
5.00 · 35.7%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-43.8987
eV
Raw total energy
-43.8987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
25.4832
Total magnetisation
3.2002
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Ce2Zn3Ag4 Ce3Zn9Ag2 Ag

Computed at

2025-02-06 21:28:50

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: agm017325045).

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 agm017325045
data_agm017325045
_cell_length_a     8.41832
_cell_length_b     8.41832
_cell_length_c     8.41832
_cell_angle_alpha  147.64075
_cell_angle_beta   114.96421
_cell_angle_gamma  74.52839
_cell_volume       284.48272
_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 0.28966 0.28966 0.00000 1.00000
  Ce3 Ce 0.71034 0.71034 0.00000 1.00000
  Zn1 Zn 0.70014 0.34050 0.35965 1.00000
  Zn2 Zn 0.29986 0.65950 0.64035 1.00000
  Zn3 Zn 0.98085 0.34050 0.64035 1.00000
  Zn4 Zn 0.01915 0.65950 0.35965 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.67844 0.50000 0.17844 1.00000
  Ag2 Ag 0.32156 0.50000 0.82156 1.00000
  Ag3 Ag 0.42473 0.13779 0.28694 1.00000
  Ag4 Ag 0.57527 0.86221 0.71306 1.00000
  Ag5 Ag 0.85085 0.13779 0.71306 1.00000
  Ag6 Ag 0.14915 0.86221 0.28694 1.00000
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