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CaPrAu4

Alexandria ALEX

Alex-ID: agm015227771 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CaPrAu4
Alex-ID
agm015227771
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
136.02
ų
Cell a
5.3753
Å
Cell b
5.3753
Å
Cell c
5.4065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrAu4
Ca
1.00 · 16.7%
Pr
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.7261
eV/atom
Corrected total energy
-24.2519
eV
Raw total energy
-24.2519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_72_spg82

Decomposition

Ca3Au5 PrAu2 Pr14Au51

Computed at

2025-04-15 16:35:46

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: agm015227771).

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 agm015227771
data_agm015227771
_cell_length_a     5.37533
_cell_length_b     5.37533
_cell_length_c     5.40645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.45923
_cell_volume       136.01737
_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 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66483 0.33517 0.50000 1.00000
  Au2 Au 0.33517 0.66483 0.50000 1.00000
  Au3 Au 0.16917 0.83083 0.00000 1.00000
  Au4 Au 0.83083 0.16917 0.00000 1.00000
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