Navigation

HEAS Data Platform · Materials Science Database

Ca3Cr(MoN3)2

Alexandria ALEX

Alex-ID: agm044784514 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Cr(MoN3)2
Alex-ID
agm044784514
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.32
ų
Cell a
5.3985
Å
Cell b
5.3985
Å
Cell c
5.7648
Å
α angle
80.89
°
β angle
80.89
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cr(MoN3)2
Ca
3.00 · 25.0%
Cr
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.9010
eV/atom
Corrected total energy
-95.8187
eV
Raw total energy
-95.8187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
5.7428
Total magnetisation
1.2141
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ca2CrN3 Ca3MoN4 MoN

Computed at

2024-08-08 02:00:55.305720

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: agm044784514).

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 agm044784514
data_agm044784514
_cell_length_a     5.39845
_cell_length_b     5.39845
_cell_length_c     5.76482
_cell_angle_alpha  80.89464
_cell_angle_beta   80.89464
_cell_angle_gamma  119.81325
_cell_volume       138.31982
_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
  Ca1 Ca 0.83512 0.16488 0.50000 1.00000
  Ca2 Ca 0.16488 0.83512 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.67536 0.32464 0.00000 1.00000
  Mo2 Mo 0.32464 0.67536 0.00000 1.00000
  N1 N 0.60075 0.93099 0.21325 1.00000
  N2 N 0.73739 0.73739 0.79610 1.00000
  N3 N 0.39925 0.06901 0.78675 1.00000
  N4 N 0.93099 0.60075 0.21325 1.00000
  N5 N 0.26261 0.26261 0.20390 1.00000
  N6 N 0.06901 0.39925 0.78675 1.00000
Get direct link