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Co3MoN4

Alexandria ALEX

Alex-ID: agm017124394 · Space group: I-42m (#121)

Basic Information

Formula
Co3MoN4
Alex-ID
agm017124394
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
83.15
ų
Cell a
5.3368
Å
Cell b
5.3368
Å
Cell c
5.3368
Å
α angle
131.64
°
β angle
131.64
°
γ angle
70.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3MoN4
Co
3.00 · 37.5%
Mo
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.1964
eV/atom
Corrected total energy
-65.5832
eV
Raw total energy
-65.5832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0771
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C4_686_spg12

Decomposition

MoN2 Co CoN

Computed at

2024-06-27 07:42:14.427502

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: agm017124394).

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 agm017124394
data_agm017124394
_cell_length_a     5.33684
_cell_length_b     5.33684
_cell_length_c     5.33684
_cell_angle_alpha  131.63897
_cell_angle_beta   131.63897
_cell_angle_gamma  70.79984
_cell_volume       83.15435
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Co3 Co 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.88572 0.88572 0.51613 1.00000
  N2 N 0.36958 0.36958 0.48387 1.00000
  N3 N 0.11428 0.63042 0.00000 1.00000
  N4 N 0.63042 0.11428 0.00000 1.00000
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