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CaPrAu

Alexandria ALEX

Alex-ID: agm005671735 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
CaPrAu
Alex-ID
agm005671735
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
261.73
ų
Cell a
5.0142
Å
Cell b
7.7636
Å
Cell c
7.7636
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrAu
Ca
3.00 · 33.3%
Pr
3.00 · 33.3%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.5121
eV/atom
Corrected total energy
-34.7990
eV
Raw total energy
-34.7990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.0503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Ca3Au2 Ca7Au3 Pr2Au

Computed at

2023-06-17 02:02:08.630605

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: agm005671735).

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 agm005671735
data_agm005671735
_cell_length_a     5.01424
_cell_length_b     7.76356
_cell_length_c     7.76356
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.73274
_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 0.50000 0.00000 0.74131 1.00000
  Ca2 Ca 0.50000 0.25869 0.25869 1.00000
  Ca3 Ca 0.50000 0.74131 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.40693 1.00000
  Pr2 Pr 0.00000 0.59307 0.59307 1.00000
  Pr3 Pr 0.00000 0.40693 0.00000 1.00000
  Au1 Au 0.50000 0.33333 0.66667 1.00000
  Au2 Au 0.50000 0.66667 0.33333 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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