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Pr2NdI8

Alexandria ALEX

Alex-ID: agm003523925 · Space group: C2/m (#12)

Basic Information

Formula
Pr2NdI8
Alex-ID
agm003523925
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
618.16
ų
Cell a
6.6185
Å
Cell b
9.9358
Å
Cell c
9.9358
Å
α angle
71.10
°
β angle
89.69
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdI8
Pr
2.00 · 18.2%
Nd
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-1.2391
eV/atom
Corrected total energy
-40.3712
eV
Raw total energy
-40.3712
eV

Electronic Structure

Indirect band gap
0.4576
eV
Direct band gap
0.5889
eV
DOS at Fermi level
-0.1294
Total magnetisation
1.0156
μB

Additional Information

Prototype ID

AB2C8_390_spg12

Decomposition

Pr2I5 NdI3

Computed at

2022-03-15 09:30:40.225468

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: agm003523925).

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 agm003523925
data_agm003523925
_cell_length_a     6.61853
_cell_length_b     9.93584
_cell_length_c     9.93584
_cell_angle_alpha  71.10403
_cell_angle_beta   89.68800
_cell_angle_gamma  89.68800
_cell_volume       618.16150
_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 0.29832 0.19949 0.19949 1.00000
  Pr2 Pr 0.70168 0.80051 0.80051 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.74698 0.12371 0.71467 1.00000
  I2 I 0.25302 0.28533 0.87629 1.00000
  I3 I 0.78140 0.18039 0.18039 1.00000
  I4 I 0.21860 0.81961 0.81961 1.00000
  I5 I 0.74698 0.71467 0.12371 1.00000
  I6 I 0.25302 0.87629 0.28533 1.00000
  I7 I 0.25196 0.38123 0.38123 1.00000
  I8 I 0.74804 0.61877 0.61877 1.00000
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