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Pr4CdIn3

Alexandria ALEX

Alex-ID: agm017294471 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr4CdIn3
Alex-ID
agm017294471
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.85
ų
Cell a
8.7900
Å
Cell b
8.7900
Å
Cell c
8.7900
Å
α angle
143.59
°
β angle
143.59
°
γ angle
52.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4CdIn3
Pr
4.00 · 50.0%
Cd
1.00 · 12.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.4390
eV/atom
Corrected total energy
-31.8806
eV
Raw total energy
-31.8806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1708
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Pr6CdIn5 Pr2CdIn

Computed at

2024-10-26 13:27:11.229429

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: agm017294471).

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 agm017294471
data_agm017294471
_cell_length_a     8.78995
_cell_length_b     8.78995
_cell_length_c     8.78995
_cell_angle_alpha  143.59125
_cell_angle_beta   143.59125
_cell_angle_gamma  52.43896
_cell_volume       237.85240
_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 0.37582 0.87582 0.50000 1.00000
  Pr2 Pr 0.62418 0.12418 0.50000 1.00000
  Pr3 Pr 0.12418 0.62418 0.50000 1.00000
  Pr4 Pr 0.87582 0.37582 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.74838 0.74838 0.00000 1.00000
  In3 In 0.25162 0.25162 0.00000 1.00000
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