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CaCr2N3

Alexandria ALEX

Alex-ID: agm044661306 · Space group: C2/m (#12)

Basic Information

Formula
CaCr2N3
Alex-ID
agm044661306
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.48
ų
Cell a
5.3571
Å
Cell b
5.3571
Å
Cell c
5.3768
Å
α angle
80.56
°
β angle
80.56
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2N3
Ca
2.00 · 16.7%
Cr
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2300
eV/atom
Formation energy
-0.7247
eV/atom
Corrected total energy
-98.9084
eV
Raw total energy
-98.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
9.0119
Total magnetisation
9.6849
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Ca2CrN3 CrN

Computed at

2024-08-13 17:41:37.905186

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: agm044661306).

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 agm044661306
data_agm044661306
_cell_length_a     5.35706
_cell_length_b     5.35706
_cell_length_c     5.37676
_cell_angle_alpha  80.56398
_cell_angle_beta   80.56398
_cell_angle_gamma  120.50633
_cell_volume       125.47611
_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 0.66791 0.33209 0.50000 1.00000
  Ca2 Ca 0.33209 0.66791 0.50000 1.00000
  Cr1 Cr 0.84111 0.15889 0.00000 1.00000
  Cr2 Cr 0.15889 0.84111 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.60127 0.90558 0.78401 1.00000
  N2 N 0.78811 0.78811 0.21698 1.00000
  N3 N 0.39873 0.09442 0.21599 1.00000
  N4 N 0.90558 0.60127 0.78401 1.00000
  N5 N 0.21189 0.21189 0.78302 1.00000
  N6 N 0.09442 0.39873 0.21599 1.00000
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