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CoMo4N5

Alexandria ALEX

Alex-ID: agm005505653 · Space group: Amm2 (#38)

Basic Information

Formula
CoMo4N5
Alex-ID
agm005505653
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
100.49
ų
Cell a
12.5638
Å
Cell b
12.5638
Å
Cell c
2.8188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoMo4N5
Co
1.00 · 10.0%
Mo
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.3310
eV/atom
Corrected total energy
-93.5207
eV
Raw total energy
-93.5207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
4.7822
Total magnetisation
0.2174
μB

Additional Information

Prototype ID

AB4C5_125_spg38

Decomposition

MoN2 Mo15N16 Co

Computed at

2023-03-20 11:59:47.284657

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: agm005505653).

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 agm005505653
data_agm005505653
_cell_length_a     12.56381
_cell_length_b     12.56381
_cell_length_c     2.81875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.94685
_cell_volume       100.49127
_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 0.98741 0.01259 0.00000 1.00000
  Mo1 Mo 0.40320 0.59680 0.00000 1.00000
  Mo2 Mo 0.80170 0.19830 0.00000 1.00000
  Mo3 Mo 0.19984 0.80016 0.00000 1.00000
  Mo4 Mo 0.60130 0.39870 0.00000 1.00000
  N1 N 0.46770 0.53230 0.50000 1.00000
  N2 N 0.86834 0.13166 0.50000 1.00000
  N3 N 0.26689 0.73311 0.50000 1.00000
  N4 N 0.66780 0.33220 0.50000 1.00000
  N5 N 0.06926 0.93074 0.50000 1.00000
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