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CaPtAu11

Alexandria ALEX

Alex-ID: agm005693692 · Space group: C2/m (#12)

Basic Information

Formula
CaPtAu11
Alex-ID
agm005693692
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.96
ų
Cell a
5.6669
Å
Cell b
7.3542
Å
Cell c
7.2584
Å
α angle
80.78
°
β angle
67.02
°
γ angle
65.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPtAu11
Ca
1.00 · 7.7%
Pt
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.1692
eV/atom
Corrected total energy
-46.3409
eV
Raw total energy
-46.3409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Ca2Pt3Au4 CaAu6 Au

Computed at

2023-06-29 14:18:16.242622

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: agm005693692).

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 agm005693692
data_agm005693692
_cell_length_a     5.66688
_cell_length_b     7.35416
_cell_length_c     7.25840
_cell_angle_alpha  80.78085
_cell_angle_beta   67.02264
_cell_angle_gamma  65.76933
_cell_volume       253.95945
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.28814 0.21535 0.21386 1.00000
  Au2 Au 0.71186 0.78465 0.78614 1.00000
  Au3 Au 0.49800 0.78465 0.21386 1.00000
  Au4 Au 0.50200 0.21535 0.78614 1.00000
  Au5 Au 0.36195 0.65192 0.65647 1.00000
  Au6 Au 0.63805 0.34808 0.34353 1.00000
  Au7 Au 0.98158 0.34808 0.65647 1.00000
  Au8 Au 0.01842 0.65192 0.34353 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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