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Ca3V2CrN6

Alexandria ALEX

Alex-ID: agm047297936 · Space group: C2/m (#12)

Basic Information

Formula
Ca3V2CrN6
Alex-ID
agm047297936
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.52
ų
Cell a
7.5416
Å
Cell b
7.5416
Å
Cell c
6.4080
Å
α angle
76.94
°
β angle
76.94
°
γ angle
23.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3V2CrN6
Ca
3.00 · 25.0%
V
2.00 · 16.7%
Cr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
-1.0683
eV/atom
Corrected total energy
-94.4008
eV
Raw total energy
-94.4008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
2.8123
Total magnetisation
2.1653
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ca2CrN3 VN Ca2VN3

Computed at

2024-08-08 02:51:10.316583

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: agm047297936).

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 agm047297936
data_agm047297936
_cell_length_a     7.54156
_cell_length_b     7.54156
_cell_length_c     6.40803
_cell_angle_alpha  76.94082
_cell_angle_beta   76.94082
_cell_angle_gamma  23.16807
_cell_volume       139.52188
_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 0.17335 0.17335 0.19362 1.00000
  Ca3 Ca 0.82665 0.82665 0.80638 1.00000
  V1 V 0.13538 0.13538 0.70797 1.00000
  V2 V 0.86462 0.86462 0.29203 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65184 0.65184 0.91250 1.00000
  N2 N 0.34263 0.34263 0.50750 1.00000
  N3 N 0.34816 0.34816 0.08750 1.00000
  N4 N 0.99412 0.99412 0.22060 1.00000
  N5 N 0.00588 0.00588 0.77940 1.00000
  N6 N 0.65737 0.65737 0.49250 1.00000
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