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Pr3Cd7Pt4

Alexandria ALEX

Alex-ID: agm005694783 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Cd7Pt4
Alex-ID
agm005694783
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.27
ų
Cell a
4.4145
Å
Cell b
8.5131
Å
Cell c
9.3537
Å
α angle
72.68
°
β angle
76.35
°
γ angle
74.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Cd7Pt4
Pr
3.00 · 21.4%
Cd
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.5685
eV/atom
Corrected total energy
-53.1273
eV
Raw total energy
-53.1273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Cd4Pt PrCdPt

Computed at

2023-06-29 16:13:34.807372

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: agm005694783).

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 agm005694783
data_agm005694783
_cell_length_a     4.41446
_cell_length_b     8.51308
_cell_length_c     9.35368
_cell_angle_alpha  72.68287
_cell_angle_beta   76.35093
_cell_angle_gamma  74.97294
_cell_volume       319.26531
_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 0.30019 0.18376 0.21586 1.00000
  Pr2 Pr 0.69981 0.81624 0.78414 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.32512 0.84063 0.50913 1.00000
  Cd2 Cd 0.48453 0.21750 0.81343 1.00000
  Cd3 Cd 0.83423 0.39647 0.93506 1.00000
  Cd4 Cd 0.67488 0.15937 0.49087 1.00000
  Cd5 Cd 0.16577 0.60353 0.06494 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51547 0.78250 0.18657 1.00000
  Pt1 Pt 0.65798 0.43557 0.24846 1.00000
  Pt2 Pt 0.34202 0.56443 0.75154 1.00000
  Pt3 Pt 0.88721 0.90780 0.31779 1.00000
  Pt4 Pt 0.11279 0.09220 0.68221 1.00000
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