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CeZn2Pt3

Alexandria ALEX

Alex-ID: agm005679331 · Space group: P6/mmm (#191)

Basic Information

Formula
CeZn2Pt3
Alex-ID
agm005679331
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
118.23
ų
Cell a
4.1630
Å
Cell b
5.7265
Å
Cell c
5.7265
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZn2Pt3
Ce
1.00 · 16.7%
Zn
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.6270
eV/atom
Corrected total energy
-30.5166
eV
Raw total energy
-30.5166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9178
Total magnetisation
0.9278
μB

Additional Information

Prototype ID

AB2C3_321_spg183

Decomposition

CeZnPt2 ZnPt

Computed at

2023-08-25 10:05:38.253482

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: agm005679331).

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 agm005679331
data_agm005679331
_cell_length_a     4.16296
_cell_length_b     5.72650
_cell_length_c     5.72650
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.22571
_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
  Zn1 Zn 0.50000 0.33333 0.66667 1.00000
  Zn2 Zn 0.50000 0.66667 0.33333 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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