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Nd3CI3

Alexandria ALEX

Alex-ID: agm003545195 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd3CI3
Alex-ID
agm003545195
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.56
ų
Cell a
7.9835
Å
Cell b
7.9835
Å
Cell c
8.0939
Å
α angle
98.97
°
β angle
98.97
°
γ angle
109.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3CI3
Nd
6.00 · 42.9%
C
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2626
eV/atom
Formation energy
-0.7492
eV/atom
Corrected total energy
-66.8723
eV
Raw total energy
-66.8723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.7248
Total magnetisation
0.1967
μB

Additional Information

Prototype ID

AB3C3_321_spg12

Decomposition

Nd3CI3

Computed at

2022-03-23 09:00:27.591126

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: agm003545195).

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 agm003545195
data_agm003545195
_cell_length_a     7.98346
_cell_length_b     7.98346
_cell_length_c     8.09386
_cell_angle_alpha  98.96761
_cell_angle_beta   98.96761
_cell_angle_gamma  109.39294
_cell_volume       468.56416
_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
  Nd1 Nd 0.91602 0.91602 0.17205 1.00000
  Nd2 Nd 0.85247 0.55994 0.76563 1.00000
  Nd3 Nd 0.55994 0.85247 0.76563 1.00000
  Nd4 Nd 0.14753 0.44006 0.23437 1.00000
  Nd5 Nd 0.44006 0.14753 0.23437 1.00000
  Nd6 Nd 0.08398 0.08398 0.82795 1.00000
  C1 C 0.83447 0.83447 0.86770 1.00000
  C2 C 0.16553 0.16553 0.13230 1.00000
  I1 I 0.60749 0.60749 0.33604 1.00000
  I2 I 0.17023 0.82977 0.50000 1.00000
  I3 I 0.82977 0.17023 0.50000 1.00000
  I4 I 0.26862 0.73138 0.00000 1.00000
  I5 I 0.73138 0.26862 0.00000 1.00000
  I6 I 0.39251 0.39251 0.66396 1.00000
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