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CrAg3(MoN3)2

Alexandria ALEX

Alex-ID: agm046964591 · Space group: C2/m (#12)

Basic Information

Formula
CrAg3(MoN3)2
Alex-ID
agm046964591
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.81
ų
Cell a
5.1517
Å
Cell b
5.1517
Å
Cell c
6.1739
Å
α angle
85.07
°
β angle
85.07
°
γ angle
119.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrAg3(MoN3)2
Cr
1.00 · 8.3%
Ag
3.00 · 25.0%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5053
eV/atom
Formation energy
0.0916
eV/atom
Corrected total energy
-86.4551
eV
Raw total energy
-86.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
4.2932
Total magnetisation
2.4045
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CrN2 MoN2 Ag

Computed at

2024-08-14 18:56:05.689003

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: agm046964591).

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 agm046964591
data_agm046964591
_cell_length_a     5.15170
_cell_length_b     5.15170
_cell_length_c     6.17388
_cell_angle_alpha  85.06603
_cell_angle_beta   85.06603
_cell_angle_gamma  119.29902
_cell_volume       140.80903
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.66484 0.33516 0.50000 1.00000
  Ag2 Ag 0.33516 0.66484 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.33169 0.66831 0.00000 1.00000
  Mo2 Mo 0.66831 0.33169 0.00000 1.00000
  N1 N 0.29405 0.96560 0.18504 1.00000
  N2 N 0.36265 0.36265 0.81887 1.00000
  N3 N 0.70595 0.03440 0.81496 1.00000
  N4 N 0.96560 0.29405 0.18504 1.00000
  N5 N 0.63735 0.63735 0.18113 1.00000
  N6 N 0.03440 0.70595 0.81496 1.00000
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