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PrDy2InAu4

Alexandria ALEX

Alex-ID: agm004804415 · Space group: R-3m (#166)

Basic Information

Formula
PrDy2InAu4
Alex-ID
agm004804415
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.39
ų
Cell a
5.0158
Å
Cell b
5.0158
Å
Cell c
9.0751
Å
α angle
73.96
°
β angle
73.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2InAu4
Pr
1.00 · 12.5%
Dy
2.00 · 25.0%
In
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.7309
eV/atom
Corrected total energy
-35.7180
eV
Raw total energy
-35.7180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
4.4335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

DyAu2 PrInAu DyAu

Computed at

2022-07-14 08:41:20.094814

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: agm004804415).

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 agm004804415
data_agm004804415
_cell_length_a     5.01580
_cell_length_b     5.01580
_cell_length_c     9.07513
_cell_angle_alpha  73.95761
_cell_angle_beta   73.95761
_cell_angle_gamma  60.00000
_cell_volume       187.38886
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.75981 0.75981 0.72056 1.00000
  Dy2 Dy 0.24019 0.24019 0.27944 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.38096 0.38096 0.85711 1.00000
  Au2 Au 0.87979 0.87979 0.36064 1.00000
  Au3 Au 0.12021 0.12021 0.63936 1.00000
  Au4 Au 0.61904 0.61904 0.14289 1.00000
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