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Nd7NCl12

Alexandria ALEX

Alex-ID: agm005809509 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nd7NCl12
Alex-ID
agm005809509
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
569.28
ų
Cell a
8.8524
Å
Cell b
8.8524
Å
Cell c
8.8524
Å
α angle
107.52
°
β angle
107.52
°
γ angle
107.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7NCl12
Nd
7.00 · 35.0%
N
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.3700
eV/atom
Corrected total energy
-103.8049
eV
Raw total energy
-103.8049
eV

Electronic Structure

Indirect band gap
0.0128
eV
Direct band gap
0.0335
eV
DOS at Fermi level
9.9126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Nd4NCl5 Nd2Cl5 Nd2Cl3

Computed at

2023-07-16 04:17:20.489165

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: agm005809509).

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 agm005809509
data_agm005809509
_cell_length_a     8.85241
_cell_length_b     8.85241
_cell_length_c     8.85241
_cell_angle_alpha  107.52374
_cell_angle_beta   107.52373
_cell_angle_gamma  107.52373
_cell_volume       569.28136
_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 0.96994 0.68909 0.89276 1.00000
  Nd2 Nd 0.31091 0.10724 0.03006 1.00000
  Nd3 Nd 0.10724 0.03006 0.31091 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.89276 0.96994 0.68909 1.00000
  Nd6 Nd 0.68909 0.89276 0.96994 1.00000
  Nd7 Nd 0.03006 0.31091 0.10724 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92179 0.31370 0.77637 1.00000
  Cl2 Cl 0.68630 0.22363 0.07821 1.00000
  Cl3 Cl 0.46968 0.15487 0.38384 1.00000
  Cl4 Cl 0.84513 0.61616 0.53032 1.00000
  Cl5 Cl 0.22363 0.07821 0.68630 1.00000
  Cl6 Cl 0.61616 0.53032 0.84513 1.00000
  Cl7 Cl 0.38384 0.46968 0.15487 1.00000
  Cl8 Cl 0.77637 0.92179 0.31370 1.00000
  Cl9 Cl 0.15487 0.38384 0.46968 1.00000
  Cl10 Cl 0.53032 0.84513 0.61616 1.00000
  Cl11 Cl 0.31370 0.77637 0.92179 1.00000
  Cl12 Cl 0.07821 0.68630 0.22363 1.00000
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