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Ce(NdI3)2

Alexandria ALEX

Alex-ID: agm005758175 · Space group: C2/m (#12)

Basic Information

Formula
Ce(NdI3)2
Alex-ID
agm005758175
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.16
ų
Cell a
4.2528
Å
Cell b
9.5718
Å
Cell c
10.4359
Å
α angle
110.95
°
β angle
101.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(NdI3)2
Ce
1.00 · 11.1%
Nd
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-1.2713
eV/atom
Corrected total energy
-36.2210
eV
Raw total energy
-36.2210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
11.3992
Total magnetisation
1.1649
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

NdI2 CeI2

Computed at

2023-07-07 14:04:48.577300

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: agm005758175).

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 agm005758175
data_agm005758175
_cell_length_a     4.25280
_cell_length_b     9.57179
_cell_length_c     10.43594
_cell_angle_alpha  110.95404
_cell_angle_beta   101.75676
_cell_angle_gamma  90.00000
_cell_volume       387.16233
_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
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.82603 0.64852 0.65206 1.00000
  Nd2 Nd 0.17397 0.35148 0.34794 1.00000
  I1 I 0.33297 0.90617 0.66594 1.00000
  I2 I 0.00346 0.25321 0.00691 1.00000
  I3 I 0.66327 0.58913 0.32654 1.00000
  I4 I 0.99654 0.74679 0.99309 1.00000
  I5 I 0.66703 0.09383 0.33406 1.00000
  I6 I 0.33673 0.41087 0.67346 1.00000
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