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Ca3Pr3Au4

Alexandria ALEX

Alex-ID: agm005687596 · Space group: Amm2 (#38)

Basic Information

Formula
Ca3Pr3Au4
Alex-ID
agm005687596
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
283.25
ų
Cell a
4.0845
Å
Cell b
8.3277
Å
Cell c
8.3277
Å
α angle
90.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pr3Au4
Ca
3.00 · 30.0%
Pr
3.00 · 30.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.6722
eV/atom
Corrected total energy
-40.1899
eV
Raw total energy
-40.1899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ca3Au2 Pr2Au PrAu

Computed at

2023-06-29 08:11:10.686384

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: agm005687596).

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 agm005687596
data_agm005687596
_cell_length_a     4.08447
_cell_length_b     8.32774
_cell_length_c     8.32774
_cell_angle_alpha  90.47317
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.25345
_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 0.49576 0.99982 1.00000
  Ca2 Ca 0.00000 0.00018 0.50424 1.00000
  Ca3 Ca 0.50000 0.16061 0.83939 1.00000
  Pr1 Pr 0.50000 0.84607 0.15393 1.00000
  Pr2 Pr 0.50000 0.34082 0.34391 1.00000
  Pr3 Pr 0.50000 0.65609 0.65918 1.00000
  Au1 Au 0.00000 0.63795 0.36205 1.00000
  Au2 Au 0.00000 0.36476 0.63524 1.00000
  Au3 Au 0.00000 0.86085 0.86309 1.00000
  Au4 Au 0.00000 0.13691 0.13915 1.00000
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