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Pr2NdI6

Alexandria ALEX

Alex-ID: agm005758168 · Space group: C2/m (#12)

Basic Information

Formula
Pr2NdI6
Alex-ID
agm005758168
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.53
ų
Cell a
4.2493
Å
Cell b
9.0364
Å
Cell c
11.6410
Å
α angle
114.92
°
β angle
90.00
°
γ angle
103.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdI6
Pr
2.00 · 22.2%
Nd
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-1.2988
eV/atom
Corrected total energy
-35.3305
eV
Raw total energy
-35.3304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

NdI2 PrI2

Computed at

2023-07-07 11:47:44.631223

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: agm005758168).

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 agm005758168
data_agm005758168
_cell_length_a     4.24934
_cell_length_b     9.03644
_cell_length_c     11.64101
_cell_angle_alpha  114.91684
_cell_angle_beta   89.99997
_cell_angle_gamma  103.59886
_cell_volume       391.53438
_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 0.67488 0.34981 0.84671 1.00000
  Pr2 Pr 0.32508 0.65022 0.15329 1.00000
  Nd1 Nd 0.99999 0.00000 0.50000 1.00000
  I1 I 0.31858 0.63717 0.87522 1.00000
  I2 I 0.68141 0.36284 0.12478 1.00000
  I3 I 0.97718 0.95437 0.21441 1.00000
  I4 I 0.64609 0.29219 0.54965 1.00000
  I5 I 0.02281 0.04564 0.78559 1.00000
  I6 I 0.35391 0.70782 0.45035 1.00000
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