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Pr2Cd5In

Alexandria ALEX

Alex-ID: agm005991104 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr2Cd5In
Alex-ID
agm005991104
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
422.03
ų
Cell a
4.7576
Å
Cell b
9.2214
Å
Cell c
9.9564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cd5In
Pr
4.00 · 25.0%
Cd
10.00 · 62.5%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-38.5009
eV
Raw total energy
-38.5009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
13.7525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

PrCd3 Pr11Cd45 PrCdIn

Computed at

2023-08-21 23:29:17

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: agm005991104).

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 agm005991104
data_agm005991104
_cell_length_a     4.75763
_cell_length_b     9.22142
_cell_length_c     9.95645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.94943
_cell_volume       422.02590
_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 0.80287 0.60574 0.75000 1.00000
  Pr2 Pr 0.19713 0.39426 0.25000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.19191 0.38381 0.89525 1.00000
  Cd2 Cd 0.80809 0.61619 0.10475 1.00000
  Cd3 Cd 0.19191 0.38381 0.60475 1.00000
  Cd4 Cd 0.80809 0.61619 0.39525 1.00000
  Cd5 Cd 0.35441 0.70882 0.97068 1.00000
  Cd6 Cd 0.64559 0.29118 0.02932 1.00000
  Cd7 Cd 0.35441 0.70882 0.52932 1.00000
  Cd8 Cd 0.64559 0.29118 0.47068 1.00000
  Cd9 Cd 0.60753 0.21507 0.75000 1.00000
  Cd10 Cd 0.39247 0.78493 0.25000 1.00000
  In1 In 0.45220 0.90440 0.75000 1.00000
  In2 In 0.54780 0.09560 0.25000 1.00000
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