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Na2CoN

Alexandria ALEX

Alex-ID: agm005751645 · Space group: I4_1/amd (#141)

Basic Information

Formula
Na2CoN
Alex-ID
agm005751645
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
169.82
ų
Cell a
3.4471
Å
Cell b
7.2273
Å
Cell c
7.2273
Å
α angle
86.74
°
β angle
76.20
°
γ angle
76.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CoN
Na
4.00 · 50.0%
Co
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-36.3053
eV
Raw total energy
-36.3053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
4.4154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1065_spg122

Decomposition

NaCoN Na

Computed at

2023-07-13 04:22:26.213735

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: agm005751645).

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 agm005751645
data_agm005751645
_cell_length_a     3.44710
_cell_length_b     7.22733
_cell_length_c     7.22733
_cell_angle_alpha  86.73976
_cell_angle_beta   76.20335
_cell_angle_gamma  76.20334
_cell_volume       169.81691
_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
  Na1 Na 0.87500 0.25000 0.25000 1.00000
  Na2 Na 0.37500 0.75000 0.75000 1.00000
  Na3 Na 0.87500 0.25000 0.75000 1.00000
  Na4 Na 0.87500 0.75000 0.25000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.25000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.75000 0.50000 0.50000 1.00000
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