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CePtAu

Alexandria ALEX

Alex-ID: agm017123344 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CePtAu
Alex-ID
agm017123344
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
129.09
ų
Cell a
4.0741
Å
Cell b
4.0741
Å
Cell c
7.7774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePtAu
Ce
2.00 · 33.3%
Pt
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.8642
eV/atom
Corrected total energy
-35.7839
eV
Raw total energy
-35.7839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5560
Total magnetisation
0.7524
μB

Additional Information

Prototype ID

ABC_86_spg129

Decomposition

CePtAu

Computed at

2025-04-16 00:03:21

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: agm017123344).

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 agm017123344
data_agm017123344
_cell_length_a     4.07413
_cell_length_b     4.07413
_cell_length_c     7.77745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.09396
_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 0.50000 0.32773 1.00000
  Ce2 Ce 0.50000 0.00000 0.67227 1.00000
  Pt1 Pt 0.50000 0.00000 0.28681 1.00000
  Pt2 Pt 0.00000 0.50000 0.71319 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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