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Ca7(ZnN3)2

Alexandria ALEX

Alex-ID: agm005281582 · Space group: C2/m (#12)

Basic Information

Formula
Ca7(ZnN3)2
Alex-ID
agm005281582
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.01
ų
Cell a
6.7505
Å
Cell b
6.7505
Å
Cell c
6.1096
Å
α angle
88.83
°
β angle
88.83
°
γ angle
116.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7(ZnN3)2
Ca
7.00 · 46.7%
Zn
2.00 · 13.3%
N
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.7607
eV/atom
Corrected total energy
-75.6966
eV
Raw total energy
-75.6966
eV

Electronic Structure

Indirect band gap
0.9416
eV
Direct band gap
0.9416
eV
DOS at Fermi level
-0.0266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C7_36_spg12

Decomposition

Ca3N2 Ca2ZnN2

Computed at

2023-05-06 22:51:04.710818

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: agm005281582).

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 agm005281582
data_agm005281582
_cell_length_a     6.75054
_cell_length_b     6.75054
_cell_length_c     6.10956
_cell_angle_alpha  88.83091
_cell_angle_beta   88.83091
_cell_angle_gamma  116.94068
_cell_volume       248.00830
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.35280 0.64720 0.50000 1.00000
  Ca3 Ca 0.64720 0.35280 0.50000 1.00000
  Ca4 Ca 0.98617 0.30362 0.17649 1.00000
  Ca5 Ca 0.30362 0.98617 0.17649 1.00000
  Ca6 Ca 0.01383 0.69638 0.82351 1.00000
  Ca7 Ca 0.69638 0.01383 0.82351 1.00000
  Zn1 Zn 0.81354 0.81354 0.36088 1.00000
  Zn2 Zn 0.18646 0.18646 0.63912 1.00000
  N1 N 0.95543 0.63711 0.22690 1.00000
  N2 N 0.63711 0.95543 0.22690 1.00000
  N3 N 0.04457 0.36289 0.77310 1.00000
  N4 N 0.36289 0.04457 0.77310 1.00000
  N5 N 0.68294 0.68294 0.67812 1.00000
  N6 N 0.31706 0.31706 0.32188 1.00000
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