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HEAS Data Platform · Materials Science Database

Ca6ZnN2

Alexandria ALEX

Alex-ID: agm003498564 · Space group: C2/m (#12)

Basic Information

Formula
Ca6ZnN2
Alex-ID
agm003498564
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.29
ų
Cell a
4.4231
Å
Cell b
7.1699
Å
Cell c
9.1741
Å
α angle
99.80
°
β angle
90.00
°
γ angle
107.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6ZnN2
Ca
6.00 · 66.7%
Zn
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.5241
eV/atom
Corrected total energy
-33.9120
eV
Raw total energy
-33.9120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1563
eV
DOS at Fermi level
5.1173
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_131_spg2

Decomposition

Ca5Zn3 Ca2N Ca

Computed at

2022-03-10 08:34:07.695966

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: agm003498564).

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 agm003498564
data_agm003498564
_cell_length_a     4.42315
_cell_length_b     7.16988
_cell_length_c     9.17410
_cell_angle_alpha  99.79657
_cell_angle_beta   90.00000
_cell_angle_gamma  107.96604
_cell_volume       272.29254
_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 0.90351 0.80702 0.77641 1.00000
  Ca2 Ca 0.80096 0.60193 0.10938 1.00000
  Ca3 Ca 0.19904 0.39807 0.89062 1.00000
  Ca4 Ca 0.65106 0.30212 0.61015 1.00000
  Ca5 Ca 0.34894 0.69788 0.38985 1.00000
  Ca6 Ca 0.09649 0.19298 0.22359 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  N1 N 0.75354 0.50707 0.84119 1.00000
  N2 N 0.24646 0.49293 0.15881 1.00000
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