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CaV2CoN5

Alexandria ALEX

Alex-ID: agm059077350 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
CaV2CoN5
Alex-ID
agm059077350
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
174.30
ų
Cell a
6.6441
Å
Cell b
6.6441
Å
Cell c
6.6441
Å
α angle
128.59
°
β angle
128.59
°
γ angle
75.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2CoN5
Ca
2.00 · 11.1%
V
4.00 · 22.2%
Co
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3737
eV/atom
Formation energy
-0.5664
eV/atom
Corrected total energy
-144.4468
eV
Raw total energy
-144.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
6.5120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

CaN6 Ca2VN3 VN CoN

Computed at

2024-08-14 15:21:05.699365

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: agm059077350).

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 agm059077350
data_agm059077350
_cell_length_a     6.64409
_cell_length_b     6.64409
_cell_length_c     6.64409
_cell_angle_alpha  128.59277
_cell_angle_beta   128.59277
_cell_angle_gamma  75.66672
_cell_volume       174.29820
_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 0.75000 0.75000 0.00000 1.00000
  Ca2 Ca 0.25000 0.25000 0.00000 1.00000
  V1 V 0.65458 0.15458 0.80917 1.00000
  V2 V 0.15458 0.34542 0.50000 1.00000
  V3 V 0.84542 0.65458 0.50000 1.00000
  V4 V 0.34542 0.84542 0.19083 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  N1 N 0.47884 0.25758 0.50000 1.00000
  N2 N 0.24242 0.02116 0.50000 1.00000
  N3 N 0.52116 0.74242 0.50000 1.00000
  N4 N 0.74242 0.24242 0.22127 1.00000
  N5 N 0.02116 0.52116 0.77873 1.00000
  N6 N 0.25758 0.75758 0.77873 1.00000
  N7 N 0.97884 0.47884 0.22127 1.00000
  N8 N 0.75758 0.97884 0.50000 1.00000
  N9 N 0.00000 0.00000 0.00000 1.00000
  N10 N 0.50000 0.50000 0.00000 1.00000
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