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Ca2Hf(CrN2)3

Alexandria ALEX

Alex-ID: agm043755014 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Hf(CrN2)3
Alex-ID
agm043755014
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.27
ų
Cell a
6.9612
Å
Cell b
6.9612
Å
Cell c
6.2695
Å
α angle
77.80
°
β angle
77.80
°
γ angle
26.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Hf(CrN2)3
Ca
2.00 · 16.7%
Hf
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-1.0088
eV/atom
Corrected total energy
-102.6477
eV
Raw total energy
-102.6477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.9551
Total magnetisation
7.5745
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ca2CrN3 CaHfN2 CrN

Computed at

2024-08-08 01:55:41.396858

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: agm043755014).

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 agm043755014
data_agm043755014
_cell_length_a     6.96118
_cell_length_b     6.96118
_cell_length_c     6.26952
_cell_angle_alpha  77.79888
_cell_angle_beta   77.79888
_cell_angle_gamma  26.05595
_cell_volume       130.26991
_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 0.83149 0.83149 0.34291 1.00000
  Ca2 Ca 0.16851 0.16851 0.65709 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.83110 0.83110 0.83776 1.00000
  Cr3 Cr 0.16890 0.16890 0.16223 1.00000
  N1 N 0.33127 0.33127 0.06339 1.00000
  N2 N 0.65382 0.65382 0.37831 1.00000
  N3 N 0.66873 0.66873 0.93661 1.00000
  N4 N 0.99272 0.99272 0.75099 1.00000
  N5 N 0.00728 0.00728 0.24901 1.00000
  N6 N 0.34618 0.34618 0.62169 1.00000
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