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Ca3Hf2ZrN6

Alexandria ALEX

Alex-ID: agm040682653 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Hf2ZrN6
Alex-ID
agm040682653
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.32
ų
Cell a
7.5495
Å
Cell b
7.5495
Å
Cell c
6.7899
Å
α angle
74.92
°
β angle
74.92
°
γ angle
25.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Hf2ZrN6
Ca
3.00 · 25.0%
Hf
2.00 · 16.7%
Zr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.7494
eV/atom
Corrected total energy
-103.1692
eV
Raw total energy
-103.1692
eV

Electronic Structure

Indirect band gap
0.4808
eV
Direct band gap
0.7868
eV
DOS at Fermi level
0.0145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CaZrN2 CaHfN2

Computed at

2024-10-27 07:59:43.913210

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: agm040682653).

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 agm040682653
data_agm040682653
_cell_length_a     7.54947
_cell_length_b     7.54947
_cell_length_c     6.78991
_cell_angle_alpha  74.92398
_cell_angle_beta   74.92398
_cell_angle_gamma  25.28652
_cell_volume       159.31882
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.83318 0.83318 0.83283 1.00000
  Ca3 Ca 0.16682 0.16682 0.16717 1.00000
  Hf1 Hf 0.83287 0.83287 0.33406 1.00000
  Hf2 Hf 0.16713 0.16713 0.66594 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.34009 0.34009 0.10581 1.00000
  N2 N 0.67520 0.67520 0.43783 1.00000
  N3 N 0.65991 0.65991 0.89419 1.00000
  N4 N 0.00894 0.00894 0.76698 1.00000
  N5 N 0.99106 0.99106 0.23302 1.00000
  N6 N 0.32480 0.32480 0.56217 1.00000
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