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Ca4ZnN8

Alexandria ALEX

Alex-ID: agm097447402 · Space group: P1 (#1)

Basic Information

Formula
Ca4ZnN8
Alex-ID
agm097447402
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.42
ų
Cell a
3.6700
Å
Cell b
6.7744
Å
Cell c
8.8785
Å
α angle
55.58
°
β angle
93.20
°
γ angle
100.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ZnN8
Ca
4.00 · 30.8%
Zn
1.00 · 7.7%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-0.6034
eV/atom
Corrected total energy
-80.7500
eV
Raw total energy
-80.7500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
2.1114
Total magnetisation
1.2117
μB

Additional Information

Prototype ID

AB4C8_1631_spg1

Decomposition

Ca2ZnN2 CaN6 CaN2

Computed at

2025-06-17 15:53:35

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: agm097447402).

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 agm097447402
data_agm097447402
_cell_length_a     3.66999
_cell_length_b     6.77436
_cell_length_c     8.87849
_cell_angle_alpha  55.57614
_cell_angle_beta   93.20379
_cell_angle_gamma  100.92098
_cell_volume       178.42449
_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 0.96556 0.87165 0.12690 1.00000
  Ca2 Ca 0.89899 0.49447 0.00577 1.00000
  Ca3 Ca 0.04828 0.43874 0.58203 1.00000
  Ca4 Ca 0.87504 0.97234 0.52399 1.00000
  Zn1 Zn 0.47427 0.00789 0.79244 1.00000
  N1 N 0.53352 0.06186 0.21928 1.00000
  N2 N 0.39497 0.57787 0.18699 1.00000
  N3 N 0.36805 0.52221 0.81143 1.00000
  N4 N 0.45407 0.25358 0.48315 1.00000
  N5 N 0.35224 0.88678 0.36571 1.00000
  N6 N 0.57158 0.47831 0.33762 1.00000
  N7 N 0.60591 0.49506 0.73282 1.00000
  N8 N 0.95753 0.93924 0.83187 1.00000
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