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CrMoN3

Alexandria ALEX

Alex-ID: agm071287451 · Space group: P1 (#1)

Basic Information

Formula
CrMoN3
Alex-ID
agm071287451
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
248.81
ų
Cell a
5.6326
Å
Cell b
5.7300
Å
Cell c
8.8938
Å
α angle
118.27
°
β angle
100.20
°
γ angle
85.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrMoN3
Cr
4.00 · 20.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2885
eV/atom
Formation energy
-0.3237
eV/atom
Corrected total energy
-183.7208
eV
Raw total energy
-183.7208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
9.2950
Total magnetisation
-0.3136
μB

Additional Information

Prototype ID

ABC3_10655_spg1

Decomposition

MoN2 CrN

Computed at

2024-10-22 22:43:52.520345

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: agm071287451).

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 agm071287451
data_agm071287451
_cell_length_a     5.63261
_cell_length_b     5.72997
_cell_length_c     8.89384
_cell_angle_alpha  118.27180
_cell_angle_beta   100.19585
_cell_angle_gamma  85.37180
_cell_volume       248.81054
_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
  Cr1 Cr 0.85447 0.09069 0.56897 1.00000
  Cr2 Cr 0.16367 0.02121 0.79655 1.00000
  Cr3 Cr 0.70627 0.99845 0.01819 1.00000
  Cr4 Cr 0.57548 0.66908 0.21582 1.00000
  Mo1 Mo 0.97330 0.43073 0.08466 1.00000
  Mo2 Mo 0.86160 0.41152 0.42436 1.00000
  Mo3 Mo 0.22801 0.81649 0.42086 1.00000
  Mo4 Mo 0.60052 0.47496 0.79834 1.00000
  N1 N 0.75507 0.72381 0.07272 1.00000
  N2 N 0.58092 0.86435 0.44746 1.00000
  N3 N 0.65238 0.40460 0.56699 1.00000
  N4 N 0.97432 0.00210 0.93972 1.00000
  N5 N 0.03777 0.76835 0.58330 1.00000
  N6 N 0.03797 0.11545 0.41735 1.00000
  N7 N 0.45993 0.86448 0.85486 1.00000
  N8 N 0.27586 0.63676 0.14041 1.00000
  N9 N 0.67489 0.33539 0.18612 1.00000
  N10 N 0.92911 0.29917 0.80276 1.00000
  N11 N 0.37843 0.25536 0.77160 1.00000
  N12 N 0.14783 0.44001 0.29985 1.00000
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