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CdNCl3

Alexandria ALEX

Alex-ID: agm005507562 · Space group: Cmcm (#63)

Basic Information

Formula
CdNCl3
Alex-ID
agm005507562
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
303.24
ų
Cell a
6.7415
Å
Cell b
6.7415
Å
Cell c
7.0557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNCl3
Cd
2.00 · 20.0%
N
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6734
eV/atom
Formation energy
-0.4040
eV/atom
Corrected total energy
-29.3153
eV
Raw total energy
-29.3153
eV

Electronic Structure

Indirect band gap
1.3027
eV
Direct band gap
1.3397
eV
DOS at Fermi level
-0.0004
Total magnetisation
3.9187
μB

Additional Information

Prototype ID

ABC3_7132_spg63

Decomposition

NCl CdCl2

Computed at

2023-03-20 12:41:04.054398

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: agm005507562).

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 agm005507562
data_agm005507562
_cell_length_a     6.74153
_cell_length_b     6.74153
_cell_length_c     7.05568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.97555
_cell_volume       303.24178
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  N1 N 0.71723 0.71723 0.25000 1.00000
  N2 N 0.28277 0.28277 0.75000 1.00000
  Cl1 Cl 0.06107 0.74690 0.75000 1.00000
  Cl2 Cl 0.74690 0.06107 0.75000 1.00000
  Cl3 Cl 0.48451 0.48451 0.75000 1.00000
  Cl4 Cl 0.93893 0.25310 0.25000 1.00000
  Cl5 Cl 0.25310 0.93893 0.25000 1.00000
  Cl6 Cl 0.51549 0.51549 0.25000 1.00000
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