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Ca2V(SiN2)3

Alexandria ALEX

Alex-ID: agm050302279 · Space group: C2/m (#12)

Basic Information

Formula
Ca2V(SiN2)3
Alex-ID
agm050302279
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.39
ų
Cell a
5.0858
Å
Cell b
5.0858
Å
Cell c
5.5087
Å
α angle
81.27
°
β angle
81.27
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2V(SiN2)3
Ca
2.00 · 16.7%
V
1.00 · 8.3%
Si
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4797
eV/atom
Formation energy
-0.9111
eV/atom
Corrected total energy
-88.0396
eV
Raw total energy
-88.0396
eV

Electronic Structure

Indirect band gap
0.4440
eV
Direct band gap
0.5039
eV
DOS at Fermi level
-0.0289
Total magnetisation
3.0006
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

V5Si3N Ca2Si5N8 CaSiN2 VN

Computed at

2024-08-14 21:11:39.073724

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: agm050302279).

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 agm050302279
data_agm050302279
_cell_length_a     5.08577
_cell_length_b     5.08577
_cell_length_c     5.50868
_cell_angle_alpha  81.26656
_cell_angle_beta   81.26656
_cell_angle_gamma  120.12938
_cell_volume       117.38927
_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 0.66830 0.33170 0.50000 1.00000
  Ca2 Ca 0.33170 0.66830 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.84150 0.15850 0.00000 1.00000
  Si2 Si 0.15850 0.84150 0.00000 1.00000
  Si3 Si 0.50000 0.50000 0.00000 1.00000
  N1 N 0.58085 0.89584 0.81234 1.00000
  N2 N 0.78373 0.78373 0.20352 1.00000
  N3 N 0.41915 0.10416 0.18766 1.00000
  N4 N 0.89584 0.58085 0.81234 1.00000
  N5 N 0.21627 0.21627 0.79648 1.00000
  N6 N 0.10416 0.41915 0.18766 1.00000
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