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Ce3PtAu2

Alexandria ALEX

Alex-ID: agm019063398 · Space group: Cmmm (#65)

Basic Information

Formula
Ce3PtAu2
Alex-ID
agm019063398
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
289.53
ų
Cell a
8.1183
Å
Cell b
8.1183
Å
Cell c
7.4821
Å
α angle
89.96
°
β angle
90.04
°
γ angle
144.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PtAu2
Ce
6.00 · 50.0%
Pt
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.7212
eV/atom
Corrected total energy
-69.5436
eV
Raw total energy
-69.5436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
34.5514
Total magnetisation
5.1265
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

CePt CeAu

Computed at

2025-04-13 15:04:28

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: agm019063398).

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 agm019063398
data_agm019063398
_cell_length_a     8.11829
_cell_length_b     8.11829
_cell_length_c     7.48207
_cell_angle_alpha  89.95902
_cell_angle_beta   90.04039
_cell_angle_gamma  144.04494
_cell_volume       289.53440
_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 0.32008 0.67989 0.26891 1.00000
  Ce2 Ce 0.99981 0.00020 0.74950 1.00000
  Ce3 Ce 0.67992 0.32011 0.73109 1.00000
  Ce4 Ce 0.32011 0.67990 0.73050 1.00000
  Ce5 Ce 0.67989 0.32010 0.26950 1.00000
  Ce6 Ce 0.00019 0.99980 0.25050 1.00000
  Pt1 Pt 0.85145 0.14854 0.49950 1.00000
  Pt2 Pt 0.14855 0.85146 0.50050 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.83827 0.16172 0.00026 1.00000
  Au4 Au 0.16173 0.83828 0.99974 1.00000
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