Navigation

HEAS Data Platform · Materials Science Database

Ca2Zr(CrN2)3

Alexandria ALEX

Alex-ID: agm047677755 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Zr(CrN2)3
Alex-ID
agm047677755
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.09
ų
Cell a
5.4938
Å
Cell b
5.4938
Å
Cell c
5.3765
Å
α angle
80.18
°
β angle
80.18
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zr(CrN2)3
Ca
2.00 · 16.7%
Zr
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.9869
eV/atom
Corrected total energy
-100.9796
eV
Raw total energy
-100.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
6.1293
Total magnetisation
7.6927
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CaZrN2 Ca2CrN3 CrN

Computed at

2024-08-08 01:48:38.993879

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: agm047677755).

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 agm047677755
data_agm047677755
_cell_length_a     5.49376
_cell_length_b     5.49376
_cell_length_c     5.37653
_cell_angle_alpha  80.18179
_cell_angle_beta   80.18179
_cell_angle_gamma  120.00782
_cell_volume       132.09326
_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 0.66712 0.33288 0.00000 1.00000
  Ca2 Ca 0.33288 0.66712 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.83632 0.16368 0.50000 1.00000
  Cr2 Cr 0.16368 0.83632 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.58879 0.90432 0.28604 1.00000
  N2 N 0.77772 0.77772 0.71410 1.00000
  N3 N 0.41121 0.09568 0.71396 1.00000
  N4 N 0.90432 0.58879 0.28604 1.00000
  N5 N 0.22228 0.22228 0.28590 1.00000
  N6 N 0.09568 0.41121 0.71396 1.00000
Get direct link