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Pr2CdPt2

Alexandria ALEX

Alex-ID: agm040467741 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2CdPt2
Alex-ID
agm040467741
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.34
ų
Cell a
7.8166
Å
Cell b
7.8166
Å
Cell c
3.8876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdPt2
Pr
2.00 · 40.0%
Cd
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.8760
eV/atom
Corrected total energy
-27.0475
eV
Raw total energy
-27.0475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
2.7805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

PrCdPt PrPt

Computed at

2025-04-16 00:00:24

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: agm040467741).

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 agm040467741
data_agm040467741
_cell_length_a     7.81661
_cell_length_b     7.81661
_cell_length_c     3.88757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.58179
_cell_volume       127.33771
_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 0.35891 0.64109 0.00000 1.00000
  Pr2 Pr 0.64109 0.35891 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.81224 0.18776 0.50000 1.00000
  Pt2 Pt 0.18776 0.81224 0.50000 1.00000
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