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CaCo2N3

Alexandria ALEX

Alex-ID: agm005690222 · Space group: Cmcm (#63)

Basic Information

Formula
CaCo2N3
Alex-ID
agm005690222
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.80
ų
Cell a
4.5424
Å
Cell b
5.9766
Å
Cell c
5.8270
Å
α angle
120.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCo2N3
Ca
2.00 · 16.7%
Co
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.3384
eV/atom
Corrected total energy
-84.2754
eV
Raw total energy
-84.2754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.6717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_58_spg63

Decomposition

CaCoN3 Co

Computed at

2023-08-23 19:29:34.082256

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: agm005690222).

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 agm005690222
data_agm005690222
_cell_length_a     4.54237
_cell_length_b     5.97656
_cell_length_c     5.82696
_cell_angle_alpha  120.85302
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.80302
_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 0.26219 0.52438 1.00000
  Ca2 Ca 0.25000 0.73781 0.47562 1.00000
  Co1 Co 0.50000 0.19888 1.00000 1.00000
  Co2 Co 0.50000 0.80112 0.00000 1.00000
  Co3 Co 0.00000 0.80112 0.00000 1.00000
  Co4 Co 0.00000 0.19888 1.00000 1.00000
  N1 N 0.25000 0.50551 0.78802 1.00000
  N2 N 0.75000 0.49449 0.21198 1.00000
  N3 N 0.75000 0.71749 0.21198 1.00000
  N4 N 0.25000 0.28251 0.78802 1.00000
  N5 N 0.25000 0.09760 0.19521 1.00000
  N6 N 0.75000 0.90240 0.80479 1.00000
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