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PrSm(CdAu2)2

Alexandria ALEX

Alex-ID: agm033588283 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrSm(CdAu2)2
Alex-ID
agm033588283
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.30
ų
Cell a
8.7424
Å
Cell b
8.7424
Å
Cell c
8.7424
Å
α angle
33.40
°
β angle
33.40
°
γ angle
33.40
°

Composition

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

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.6369
eV/atom
Corrected total energy
-29.5591
eV
Raw total energy
-29.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

PrCdAu2 SmCdAu2

Computed at

2024-10-12 09:23:31.322925

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: agm033588283).

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 agm033588283
data_agm033588283
_cell_length_a     8.74237
_cell_length_b     8.74237
_cell_length_c     8.74237
_cell_angle_alpha  33.39975
_cell_angle_beta   33.39975
_cell_angle_gamma  33.39975
_cell_volume       180.30026
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.75004 0.75004 0.75004 1.00000
  Cd2 Cd 0.24996 0.24996 0.24996 1.00000
  Au1 Au 0.37740 0.37740 0.37740 1.00000
  Au2 Au 0.87276 0.87276 0.87276 1.00000
  Au3 Au 0.12724 0.12724 0.12724 1.00000
  Au4 Au 0.62260 0.62260 0.62260 1.00000
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