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Ca2CrN3

Alexandria ALEX

Alex-ID: agm005222889 · Space group: Amm2 (#38)

Basic Information

Formula
Ca2CrN3
Alex-ID
agm005222889
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
211.71
ų
Cell a
6.6109
Å
Cell b
6.6109
Å
Cell c
5.0153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CrN3
Ca
4.00 · 33.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5030
eV/atom
Formation energy
-0.6865
eV/atom
Corrected total energy
-83.2077
eV
Raw total energy
-83.2077
eV

Electronic Structure

Indirect band gap
0.0101
eV
Direct band gap
0.0654
eV
DOS at Fermi level
2.4916
Total magnetisation
0.1864
μB

Additional Information

Prototype ID

AB2C3_798_spg38

Decomposition

Ca2CrN3

Computed at

2023-05-05 07:26:52.758417

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: agm005222889).

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 agm005222889
data_agm005222889
_cell_length_a     6.61092
_cell_length_b     6.61092
_cell_length_c     5.01535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.01608
_cell_volume       211.70770
_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 0.11291 0.88709 0.00000 1.00000
  Ca2 Ca 0.19577 0.39491 0.00000 1.00000
  Ca3 Ca 0.89000 0.11000 0.50000 1.00000
  Ca4 Ca 0.60509 0.80423 0.00000 1.00000
  Cr1 Cr 0.70283 0.29717 0.00000 1.00000
  Cr2 Cr 0.28358 0.71642 0.50000 1.00000
  N1 N 0.44209 0.18748 0.00000 1.00000
  N2 N 0.12035 0.87965 0.50000 1.00000
  N3 N 0.87578 0.12422 0.00000 1.00000
  N4 N 0.17515 0.45100 0.50000 1.00000
  N5 N 0.54900 0.82485 0.50000 1.00000
  N6 N 0.81252 0.55791 0.00000 1.00000
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