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Pr3Cd5In2

Alexandria ALEX

Alex-ID: agm003344094 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr3Cd5In2
Alex-ID
agm003344094
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
540.99
ų
Cell a
6.6346
Å
Cell b
9.1783
Å
Cell c
9.1781
Å
α angle
95.98
°
β angle
81.16
°
γ angle
81.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Cd5In2
Pr
6.00 · 30.0%
Cd
10.00 · 50.0%
In
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-54.6172
eV
Raw total energy
-54.6172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
13.5357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_102_spg15

Decomposition

PrCd3 PrCdIn

Computed at

2022-01-30 11:07:14.241738

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: agm003344094).

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 agm003344094
data_agm003344094
_cell_length_a     6.63457
_cell_length_b     9.17828
_cell_length_c     9.17812
_cell_angle_alpha  95.97537
_cell_angle_beta   81.15503
_cell_angle_gamma  81.15778
_cell_volume       540.99170
_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 0.25000 0.02463 0.97537 1.00000
  Pr2 Pr 0.75000 0.97537 0.02463 1.00000
  Pr3 Pr 0.42785 0.37600 0.84331 1.00000
  Pr4 Pr 0.57215 0.62400 0.15669 1.00000
  Pr5 Pr 0.92786 0.84331 0.37599 1.00000
  Pr6 Pr 0.07214 0.15669 0.62401 1.00000
  Cd1 Cd 0.25001 0.49743 0.50256 1.00000
  Cd2 Cd 0.74999 0.50257 0.49744 1.00000
  Cd3 Cd 0.55275 0.71599 0.80494 1.00000
  Cd4 Cd 0.94725 0.19506 0.28402 1.00000
  Cd5 Cd 0.44725 0.28401 0.19506 1.00000
  Cd6 Cd 0.05275 0.80494 0.71598 1.00000
  Cd7 Cd 0.06424 0.48531 0.21779 1.00000
  Cd8 Cd 0.93576 0.51469 0.78221 1.00000
  Cd9 Cd 0.56423 0.21779 0.48531 1.00000
  Cd10 Cd 0.43577 0.78221 0.51469 1.00000
  In1 In 0.11369 0.69976 0.01894 1.00000
  In2 In 0.88631 0.30024 0.98106 1.00000
  In3 In 0.61369 0.01894 0.69976 1.00000
  In4 In 0.38631 0.98106 0.30024 1.00000
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