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PrSc(CdAu2)2

Alexandria ALEX

Alex-ID: agm004795073 · Space group: R-3m (#166)

Basic Information

Formula
PrSc(CdAu2)2
Alex-ID
agm004795073
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.66
ų
Cell a
4.9033
Å
Cell b
4.9033
Å
Cell c
8.6261
Å
α angle
73.49
°
β angle
73.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSc(CdAu2)2
Pr
1.00 · 12.5%
Sc
1.00 · 12.5%
Cd
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.6046
eV/atom
Corrected total energy
-30.9085
eV
Raw total energy
-30.9085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

PrCd11 PrCdAu2 Pr4Cd3Au10 ScAu2

Computed at

2022-07-20 01:03:51.314722

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: agm004795073).

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 agm004795073
data_agm004795073
_cell_length_a     4.90333
_cell_length_b     4.90333
_cell_length_c     8.62605
_cell_angle_alpha  73.48800
_cell_angle_beta   73.48800
_cell_angle_gamma  60.00000
_cell_volume       169.65959
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.75015 0.75015 0.74955 1.00000
  Cd2 Cd 0.24985 0.24985 0.25045 1.00000
  Au1 Au 0.38466 0.38466 0.84602 1.00000
  Au2 Au 0.86838 0.86838 0.39487 1.00000
  Au3 Au 0.13162 0.13162 0.60513 1.00000
  Au4 Au 0.61534 0.61534 0.15398 1.00000
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