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Ac2Pr3Au4

Alexandria ALEX

Alex-ID: agm005683980 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Pr3Au4
Alex-ID
agm005683980
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
541.45
ų
Cell a
8.7792
Å
Cell b
8.2040
Å
Cell c
7.9758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Au4
Ac
4.00 · 22.2%
Pr
6.00 · 33.3%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.6902
eV/atom
Corrected total energy
-83.7807
eV
Raw total energy
-83.7807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Pr2Au PrAu AcAu

Computed at

2023-06-28 00:34:01.360570

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: agm005683980).

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 agm005683980
data_agm005683980
_cell_length_a     8.77923
_cell_length_b     8.20396
_cell_length_c     7.97579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.51652
_cell_volume       541.44754
_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
  Ac1 Ac 0.59567 0.19462 0.32802 1.00000
  Ac2 Ac 0.90433 0.80538 0.82802 1.00000
  Ac3 Ac 0.40433 0.80538 0.67198 1.00000
  Ac4 Ac 0.09567 0.19462 0.17198 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.75294 0.24225 0.84925 1.00000
  Pr4 Pr 0.74706 0.75775 0.34925 1.00000
  Pr5 Pr 0.24706 0.75775 0.15075 1.00000
  Pr6 Pr 0.25294 0.24225 0.65075 1.00000
  Au1 Au 0.88146 0.09832 0.54303 1.00000
  Au2 Au 0.61854 0.90168 0.04303 1.00000
  Au3 Au 0.11854 0.90168 0.45697 1.00000
  Au4 Au 0.38146 0.09832 0.95697 1.00000
  Au5 Au 0.87615 0.51185 0.13198 1.00000
  Au6 Au 0.62385 0.48815 0.63198 1.00000
  Au7 Au 0.12385 0.48815 0.86802 1.00000
  Au8 Au 0.37615 0.51185 0.36802 1.00000
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