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PrCd3Pt8

Alexandria ALEX

Alex-ID: agm006016344 · Space group: P3m1 (#156)

Basic Information

Formula
PrCd3Pt8
Alex-ID
agm006016344
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
223.80
ų
Cell a
5.4355
Å
Cell b
5.4355
Å
Cell c
8.7469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd3Pt8
Pr
1.00 · 8.3%
Cd
3.00 · 25.0%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-61.1884
eV
Raw total energy
-61.1884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

Cd3Pt5 CdPt3 PrCdPt4

Computed at

2023-09-07 20:39:10.539338

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: agm006016344).

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 agm006016344
data_agm006016344
_cell_length_a     5.43545
_cell_length_b     5.43545
_cell_length_c     8.74688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.79762
_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 0.57269 1.00000
  Cd1 Cd 0.66667 0.33333 0.41572 1.00000
  Cd2 Cd 0.66667 0.33333 0.05141 1.00000
  Cd3 Cd 0.00000 0.00000 0.96007 1.00000
  Pt1 Pt 0.33333 0.66667 0.50000 1.00000
  Pt2 Pt 0.33333 0.66667 0.99875 1.00000
  Pt3 Pt 0.50280 0.00560 0.75151 1.00000
  Pt4 Pt 0.50280 0.49720 0.75151 1.00000
  Pt5 Pt 0.99440 0.49720 0.75151 1.00000
  Pt6 Pt 0.16465 0.32931 0.24896 1.00000
  Pt7 Pt 0.16465 0.83535 0.24896 1.00000
  Pt8 Pt 0.67069 0.83535 0.24896 1.00000
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