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Ca3Zr2SnN6

Alexandria ALEX

Alex-ID: agm004635483 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Zr2SnN6
Alex-ID
agm004635483
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.72
ų
Cell a
5.7748
Å
Cell b
5.7748
Å
Cell c
5.9539
Å
α angle
99.31
°
β angle
99.31
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zr2SnN6
Ca
3.00 · 25.0%
Zr
2.00 · 16.7%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-1.2746
eV/atom
Corrected total energy
-90.1151
eV
Raw total energy
-90.1151
eV

Electronic Structure

Indirect band gap
1.0775
eV
Direct band gap
1.6218
eV
DOS at Fermi level
-0.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CaSnN2 CaZrN2

Computed at

2022-06-28 06:11:07.851973

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: agm004635483).

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 agm004635483
data_agm004635483
_cell_length_a     5.77482
_cell_length_b     5.77482
_cell_length_c     5.95390
_cell_angle_alpha  99.30846
_cell_angle_beta   99.30846
_cell_angle_gamma  119.99454
_cell_volume       162.71692
_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 0.16643 0.83357 0.50000 1.00000
  Ca2 Ca 0.83357 0.16643 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.33315 0.66685 0.00000 1.00000
  Zr2 Zr 0.66685 0.33315 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92707 0.58848 0.78122 1.00000
  N2 N 0.73457 0.73457 0.22009 1.00000
  N3 N 0.07293 0.41152 0.21878 1.00000
  N4 N 0.58848 0.92707 0.78122 1.00000
  N5 N 0.26543 0.26543 0.77991 1.00000
  N6 N 0.41152 0.07293 0.21878 1.00000
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