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Ce3Zn8Pt

Alexandria ALEX

Alex-ID: agm003585019 · Space group: R3m (#160)

Basic Information

Formula
Ce3Zn8Pt
Alex-ID
agm003585019
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
221.65
ų
Cell a
5.3788
Å
Cell b
5.3788
Å
Cell c
9.3755
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn8Pt
Ce
3.00 · 25.0%
Zn
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.2808
eV/atom
Corrected total energy
-37.4853
eV
Raw total energy
-37.4853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
16.1516
Total magnetisation
2.0460
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

CeZn3 Ce3Zn11 CeZnPt

Computed at

2022-04-03 23:16:40.161147

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: agm003585019).

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 agm003585019
data_agm003585019
_cell_length_a     5.37878
_cell_length_b     5.37878
_cell_length_c     9.37551
_cell_angle_alpha  73.33038
_cell_angle_beta   73.33038
_cell_angle_gamma  60.00000
_cell_volume       221.64534
_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 0.37423 0.37423 0.87731 1.00000
  Ce2 Ce 0.99974 0.99974 0.00078 1.00000
  Ce3 Ce 0.50210 0.50210 0.49370 1.00000
  Zn1 Zn 0.93430 0.43699 0.19172 1.00000
  Zn2 Zn 0.44413 0.93874 0.67838 1.00000
  Zn3 Zn 0.43699 0.43699 0.19172 1.00000
  Zn4 Zn 0.93874 0.93874 0.67838 1.00000
  Zn5 Zn 0.18974 0.18974 0.43078 1.00000
  Zn6 Zn 0.68764 0.68764 0.93708 1.00000
  Zn7 Zn 0.43699 0.93430 0.19172 1.00000
  Zn8 Zn 0.93874 0.44413 0.67838 1.00000
  Pt1 Pt 0.86665 0.86665 0.40004 1.00000
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