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Ce2Zn5Pt4

Alexandria ALEX

Alex-ID: agm003365342 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2Zn5Pt4
Alex-ID
agm003365342
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
206.76
ų
Cell a
5.2818
Å
Cell b
5.3801
Å
Cell c
8.7591
Å
α angle
81.49
°
β angle
72.45
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Zn5Pt4
Ce
2.00 · 18.2%
Zn
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.6650
eV/atom
Corrected total energy
-49.9258
eV
Raw total energy
-49.9258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
13.4616
Total magnetisation
1.2881
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

CeZnPt2 Ce(Zn2Pt)2

Computed at

2022-02-05 20:29:47.953391

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: agm003365342).

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 agm003365342
data_agm003365342
_cell_length_a     5.28182
_cell_length_b     5.38007
_cell_length_c     8.75907
_cell_angle_alpha  81.48896
_cell_angle_beta   72.45193
_cell_angle_gamma  60.60228
_cell_volume       206.76083
_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 0.85542 0.00000 0.28916 1.00000
  Ce2 Ce 0.14458 1.00000 0.71084 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.25000 0.50000 0.50000 1.00000
  Zn5 Zn 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.47248 0.31174 0.74329 1.00000
  Pt2 Pt 0.52752 0.68826 0.25671 1.00000
  Pt3 Pt 0.21578 0.31174 0.25671 1.00000
  Pt4 Pt 0.78422 0.68826 0.74329 1.00000
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