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Ca3V2SnN6

Alexandria ALEX

Alex-ID: agm034301663 · Space group: C2/m (#12)

Basic Information

Formula
Ca3V2SnN6
Alex-ID
agm034301663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.54
ų
Cell a
7.4228
Å
Cell b
7.4228
Å
Cell c
6.5611
Å
α angle
75.14
°
β angle
75.14
°
γ angle
24.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3V2SnN6
Ca
3.00 · 25.0%
V
2.00 · 16.7%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2312
eV/atom
Formation energy
-0.9285
eV/atom
Corrected total energy
-87.1028
eV
Raw total energy
-87.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
2.8699
Total magnetisation
1.8652
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ca2VN3 VN SnN

Computed at

2024-10-22 13:38:43.296287

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: agm034301663).

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 agm034301663
data_agm034301663
_cell_length_a     7.42278
_cell_length_b     7.42278
_cell_length_c     6.56113
_cell_angle_alpha  75.14164
_cell_angle_beta   75.14164
_cell_angle_gamma  24.47760
_cell_volume       144.53592
_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 0.50000 1.00000
  Ca2 Ca 0.16589 0.16589 0.15896 1.00000
  Ca3 Ca 0.83411 0.83411 0.84104 1.00000
  V1 V 0.18130 0.18130 0.65301 1.00000
  V2 V 0.81870 0.81870 0.34699 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66705 0.66705 0.87208 1.00000
  N2 N 0.32005 0.32005 0.56360 1.00000
  N3 N 0.33295 0.33295 0.12792 1.00000
  N4 N 0.99151 0.99151 0.23570 1.00000
  N5 N 0.00849 0.00849 0.76430 1.00000
  N6 N 0.67995 0.67995 0.43640 1.00000
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