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BaPr(CdAu2)2

Alexandria ALEX

Alex-ID: agm004795370 · Space group: R-3m (#166)

Basic Information

Formula
BaPr(CdAu2)2
Alex-ID
agm004795370
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.52
ų
Cell a
4.8952
Å
Cell b
4.8952
Å
Cell c
10.2991
Å
α angle
76.25
°
β angle
76.25
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.5707
eV/atom
Corrected total energy
-26.2292
eV
Raw total energy
-26.2292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ba(CdAu)2 BaAu2 PrCdAu2

Computed at

2022-07-13 12:04:57.890219

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: agm004795370).

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 agm004795370
data_agm004795370
_cell_length_a     4.89517
_cell_length_b     4.89517
_cell_length_c     10.29908
_cell_angle_alpha  76.25207
_cell_angle_beta   76.25207
_cell_angle_gamma  60.00000
_cell_volume       205.52469
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.75978 0.75978 0.72065 1.00000
  Cd2 Cd 0.24022 0.24022 0.27935 1.00000
  Au1 Au 0.39768 0.39768 0.80695 1.00000
  Au2 Au 0.88245 0.88245 0.35266 1.00000
  Au3 Au 0.11755 0.11755 0.64734 1.00000
  Au4 Au 0.60232 0.60232 0.19305 1.00000
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