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CaN2Cl3

Alexandria ALEX

Alex-ID: agm005696252 · Space group: C2/c (#15)

Basic Information

Formula
CaN2Cl3
Alex-ID
agm005696252
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
327.81
ų
Cell a
7.5835
Å
Cell b
7.6207
Å
Cell c
7.0451
Å
α angle
104.43
°
β angle
122.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaN2Cl3
Ca
2.00 · 16.7%
N
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
1.2722
eV/atom
Formation energy
-0.3420
eV/atom
Corrected total energy
-47.4409
eV
Raw total energy
-47.4409
eV

Electronic Structure

Indirect band gap
0.7448
eV
Direct band gap
0.7777
eV
DOS at Fermi level
-0.2912
Total magnetisation
2.1320
μB

Additional Information

Prototype ID

AB2C3_2639_spg15

Decomposition

N2Cl CaCl2

Computed at

2023-08-23 18:57:10.250950

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: agm005696252).

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 agm005696252
data_agm005696252
_cell_length_a     7.58350
_cell_length_b     7.62071
_cell_length_c     7.04511
_cell_angle_alpha  104.42930
_cell_angle_beta   122.56185
_cell_angle_gamma  90.00001
_cell_volume       327.80861
_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
  Ca1 Ca 0.08146 0.25000 1.00000 1.00000
  Ca2 Ca 0.91854 0.75000 0.00000 1.00000
  N1 N 0.30839 0.30273 0.82003 1.00000
  N2 N 0.51164 0.80273 0.82003 1.00000
  N3 N 0.48836 0.19727 0.17997 1.00000
  N4 N 0.69161 0.69727 0.17997 1.00000
  Cl1 Cl 0.48535 0.75000 0.00000 1.00000
  Cl2 Cl 0.51465 0.25000 1.00000 1.00000
  Cl3 Cl 0.02802 0.89286 0.75840 1.00000
  Cl4 Cl 0.26962 0.60714 0.24160 1.00000
  Cl5 Cl 0.73038 0.39286 0.75840 1.00000
  Cl6 Cl 0.97198 0.10714 0.24160 1.00000
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