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Pr6CdIn2

Alexandria ALEX

Alex-ID: agm005604655 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Pr6CdIn2
Alex-ID
agm005604655
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
267.42
ų
Cell a
3.3416
Å
Cell b
9.6129
Å
Cell c
9.6129
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6CdIn2
Pr
6.00 · 66.7%
Cd
1.00 · 11.1%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2166
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-35.9214
eV
Raw total energy
-35.9214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Pr2CdIn Pr3In PrCd

Computed at

2023-07-06 16:03:47.043358

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: agm005604655).

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 agm005604655
data_agm005604655
_cell_length_a     3.34156
_cell_length_b     9.61289
_cell_length_c     9.61292
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00003
_cell_volume       267.41688
_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 0.33455 0.33455 1.00000
  Pr2 Pr 0.50000 0.66545 0.66545 1.00000
  Pr3 Pr 0.50000 0.00000 0.66545 1.00000
  Pr4 Pr 0.50000 0.66545 1.00000 1.00000
  Pr5 Pr 0.50000 0.33455 0.00000 1.00000
  Pr6 Pr 0.50000 1.00000 0.33455 1.00000
  Cd1 Cd 0.00000 0.00000 1.00000 1.00000
  In1 In 0.00000 0.33333 0.66667 1.00000
  In2 In 1.00000 0.66667 0.33333 1.00000
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