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K(NdI2)4

Alexandria ALEX

Alex-ID: agm097768237 · Space group: Pm (#6)

Basic Information

Formula
K(NdI2)4
Alex-ID
agm097768237
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
601.52
ų
Cell a
4.0984
Å
Cell b
13.4766
Å
Cell c
12.1658
Å
α angle
63.53
°
β angle
90.00
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(NdI2)4
K
1.00 · 7.7%
Nd
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-1.1766
eV/atom
Corrected total energy
-47.8884
eV
Raw total energy
-47.8884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1571_spg1

Decomposition

NdI2 Nd KI

Computed at

2025-06-16 09:28:13

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: agm097768237).

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 agm097768237
data_agm097768237
_cell_length_a     4.09843
_cell_length_b     13.47664
_cell_length_c     12.16582
_cell_angle_alpha  63.53099
_cell_angle_beta   89.99849
_cell_angle_gamma  89.95588
_cell_volume       601.51747
_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
  K1 K 0.88578 0.15228 0.77383 1.00000
  Nd1 Nd 0.88464 0.83293 0.17369 1.00000
  Nd2 Nd 0.38471 0.65897 0.01718 1.00000
  Nd3 Nd 0.88484 0.60128 0.54494 1.00000
  Nd4 Nd 0.88410 0.83554 0.68294 1.00000
  I1 I 0.38420 0.03958 0.06154 1.00000
  I2 I 0.38507 0.62882 0.31256 1.00000
  I3 I 0.38472 0.63123 0.74883 1.00000
  I4 I 0.38361 0.04147 0.59265 1.00000
  I5 I 0.88364 0.86543 0.41289 1.00000
  I6 I 0.88519 0.46240 0.11239 1.00000
  I7 I 0.38536 0.38813 0.65172 1.00000
  I8 I 0.88414 0.86193 0.91483 1.00000
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