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Ce3Zn6Au5

Alexandria ALEX

Alex-ID: agm016018963 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ce3Zn6Au5
Alex-ID
agm016018963
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
558.58
ų
Cell a
4.5155
Å
Cell b
9.4006
Å
Cell c
13.1590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn6Au5
Ce
6.00 · 21.4%
Zn
12.00 · 42.9%
Au
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.4879
eV/atom
Corrected total energy
-97.3774
eV
Raw total energy
-97.3774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
43.8402
Total magnetisation
5.3658
μB

Additional Information

Prototype ID

A3B5C6_28_spg11

Decomposition

Ce3Zn6Au5

Computed at

2025-01-17 15:30:14

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: agm016018963).

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 agm016018963
data_agm016018963
_cell_length_a     4.51548
_cell_length_b     9.40059
_cell_length_c     13.15902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       558.57565
_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 0.24971 0.20036 1.00000
  Ce2 Ce 0.50000 0.75029 0.70036 1.00000
  Ce3 Ce 0.50000 0.75029 0.29964 1.00000
  Ce4 Ce 0.00000 0.25104 0.50000 1.00000
  Ce5 Ce 0.50000 0.74896 0.00000 1.00000
  Ce6 Ce 0.00000 0.24971 0.79964 1.00000
  Zn1 Zn 0.00000 0.52595 0.35257 1.00000
  Zn2 Zn 0.50000 0.47405 0.14743 1.00000
  Zn3 Zn 0.50000 0.09667 0.33069 1.00000
  Zn4 Zn 0.50000 0.93764 0.50000 1.00000
  Zn5 Zn 0.00000 0.06236 0.00000 1.00000
  Zn6 Zn 0.00000 0.90333 0.16931 1.00000
  Zn7 Zn 0.00000 0.90333 0.83069 1.00000
  Zn8 Zn 0.50000 0.55284 0.50000 1.00000
  Zn9 Zn 0.00000 0.52595 0.64743 1.00000
  Zn10 Zn 0.50000 0.09667 0.66931 1.00000
  Zn11 Zn 0.00000 0.44716 0.00000 1.00000
  Zn12 Zn 0.50000 0.47405 0.85257 1.00000
  Au1 Au 0.00000 0.96617 0.37447 1.00000
  Au2 Au 0.00000 0.62489 0.15607 1.00000
  Au3 Au 0.00000 0.71787 0.50000 1.00000
  Au4 Au 0.50000 0.03383 0.12553 1.00000
  Au5 Au 0.50000 0.28213 0.00000 1.00000
  Au6 Au 0.00000 0.96617 0.62553 1.00000
  Au7 Au 0.50000 0.03383 0.87447 1.00000
  Au8 Au 0.00000 0.62489 0.84393 1.00000
  Au9 Au 0.50000 0.37511 0.34393 1.00000
  Au10 Au 0.50000 0.37511 0.65607 1.00000
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