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Ca2PtAu

Alexandria ALEX

Alex-ID: agm005604718 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca2PtAu
Alex-ID
agm005604718
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
195.23
ų
Cell a
4.4792
Å
Cell b
5.8176
Å
Cell c
7.9965
Å
α angle
110.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PtAu
Ca
4.00 · 50.0%
Pt
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8706
eV/atom
Corrected total energy
-33.7041
eV
Raw total energy
-33.7041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Ca2PtAu

Computed at

2023-07-11 19:59:51.623992

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: agm005604718).

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 agm005604718
data_agm005604718
_cell_length_a     4.47920
_cell_length_b     5.81763
_cell_length_c     7.99651
_cell_angle_alpha  110.46337
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.22609
_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
  Ca1 Ca 0.75000 0.22790 0.42432 1.00000
  Ca2 Ca 0.25000 0.77210 0.57568 1.00000
  Ca3 Ca 0.25000 0.78812 0.06498 1.00000
  Ca4 Ca 0.75000 0.21188 0.93502 1.00000
  Pt1 Pt 0.25000 0.34522 0.21048 1.00000
  Pt2 Pt 0.75000 0.65478 0.78952 1.00000
  Au1 Au 0.75000 0.66786 0.28937 1.00000
  Au2 Au 0.25000 0.33214 0.71063 1.00000
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