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Ca4CoN4

Alexandria ALEX

Alex-ID: agm005248583 · Space group: P-1 (#2)

Basic Information

Formula
Ca4CoN4
Alex-ID
agm005248583
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.81
ų
Cell a
5.9216
Å
Cell b
6.0524
Å
Cell c
8.3019
Å
α angle
71.54
°
β angle
81.36
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4CoN4
Ca
8.00 · 44.4%
Co
2.00 · 11.1%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.7250
eV/atom
Corrected total energy
-106.9335
eV
Raw total energy
-106.9335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
7.3422
Total magnetisation
1.7642
μB

Additional Information

Prototype ID

AB4C4_14_spg2

Decomposition

Ca8Co3N8 Ca3N2 CaN2

Computed at

2023-05-07 15:26:21.184602

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: agm005248583).

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 agm005248583
data_agm005248583
_cell_length_a     5.92160
_cell_length_b     6.05242
_cell_length_c     8.30188
_cell_angle_alpha  71.53518
_cell_angle_beta   81.35527
_cell_angle_gamma  70.57062
_cell_volume       265.81376
_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 0.79522 0.56211 0.14932 1.00000
  Ca2 Ca 0.20478 0.43789 0.85068 1.00000
  Ca3 Ca 0.71316 0.19137 0.96913 1.00000
  Ca4 Ca 0.28684 0.80863 0.03087 1.00000
  Ca5 Ca 0.73036 0.49427 0.56785 1.00000
  Ca6 Ca 0.26964 0.50573 0.43215 1.00000
  Ca7 Ca 0.22494 0.95702 0.62620 1.00000
  Ca8 Ca 0.77506 0.04298 0.37380 1.00000
  Co1 Co 0.73084 0.84803 0.75347 1.00000
  Co2 Co 0.26916 0.15197 0.24653 1.00000
  N1 N 0.98013 0.70480 0.60737 1.00000
  N2 N 0.01987 0.29520 0.39263 1.00000
  N3 N 0.95412 0.82886 0.89875 1.00000
  N4 N 0.04588 0.17114 0.10125 1.00000
  N5 N 0.54847 0.63837 0.80859 1.00000
  N6 N 0.45153 0.36163 0.19141 1.00000
  N7 N 0.48756 0.83954 0.31038 1.00000
  N8 N 0.51244 0.16046 0.68962 1.00000
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