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PrCd2In

Alexandria ALEX

Alex-ID: agm005679242 · Space group: Cmcm (#63)

Basic Information

Formula
PrCd2In
Alex-ID
agm005679242
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
425.16
ų
Cell a
4.6657
Å
Cell b
10.1004
Å
Cell c
9.3186
Å
α angle
90.00
°
β angle
104.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCd2In
Pr
4.00 · 25.0%
Cd
8.00 · 50.0%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-42.5477
eV
Raw total energy
-42.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
8.3709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7722_spg63

Decomposition

Pr11Cd45 Pr2CdIn5 PrCdIn

Computed at

2023-07-11 21:23:42.460530

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: agm005679242).

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 agm005679242
data_agm005679242
_cell_length_a     4.66568
_cell_length_b     10.10044
_cell_length_c     9.31857
_cell_angle_alpha  90.00000
_cell_angle_beta   104.49780
_cell_angle_gamma  90.00000
_cell_volume       425.15784
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.30262 0.75000 0.60523 1.00000
  Pr4 Pr 0.69738 0.25000 0.39477 1.00000
  Cd1 Cd 0.89166 0.25000 0.78331 1.00000
  Cd2 Cd 0.95636 0.75000 0.91272 1.00000
  Cd3 Cd 0.10834 0.75000 0.21669 1.00000
  Cd4 Cd 0.04364 0.25000 0.08728 1.00000
  Cd5 Cd 0.69432 0.60476 0.38864 1.00000
  Cd6 Cd 0.30568 0.39524 0.61136 1.00000
  Cd7 Cd 0.30568 0.10476 0.61136 1.00000
  Cd8 Cd 0.69432 0.89524 0.38864 1.00000
  In1 In 0.14146 0.46782 0.28293 1.00000
  In2 In 0.85854 0.96782 0.71707 1.00000
  In3 In 0.14146 0.03218 0.28293 1.00000
  In4 In 0.85854 0.53218 0.71707 1.00000
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