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NdInCl4

Alexandria ALEX

Alex-ID: agm005759214 · Space group: C2/c (#15)

Basic Information

Formula
NdInCl4
Alex-ID
agm005759214
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
418.75
ų
Cell a
6.8675
Å
Cell b
7.5168
Å
Cell c
9.0835
Å
α angle
104.16
°
β angle
112.18
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdInCl4
Nd
2.00 · 16.7%
In
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-2.1698
eV/atom
Corrected total energy
-51.1526
eV
Raw total energy
-51.1526
eV

Electronic Structure

Indirect band gap
3.2522
eV
Direct band gap
3.2522
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_828_spg15

Decomposition

Nd2InCl7 NdIn2Cl5

Computed at

2023-08-05 01:09:56.435823

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: agm005759214).

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 agm005759214
data_agm005759214
_cell_length_a     6.86748
_cell_length_b     7.51684
_cell_length_c     9.08353
_cell_angle_alpha  104.16341
_cell_angle_beta   112.18306
_cell_angle_gamma  90.01890
_cell_volume       418.75107
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  In1 In 0.72574 0.74988 0.99979 1.00000
  In2 In 0.27426 0.25012 0.00021 1.00000
  Cl1 Cl 0.49850 0.03632 0.80444 1.00000
  Cl2 Cl 0.69445 0.46351 0.19542 1.00000
  Cl3 Cl 0.50150 0.96368 0.19556 1.00000
  Cl4 Cl 0.30555 0.53649 0.80458 1.00000
  Cl5 Cl 0.87611 0.84138 0.61318 1.00000
  Cl6 Cl 0.26291 0.65851 0.38646 1.00000
  Cl7 Cl 0.12389 0.15862 0.38682 1.00000
  Cl8 Cl 0.73709 0.34149 0.61354 1.00000
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