Navigation

HEAS Data Platform · Materials Science Database

Sr3Hf(CrN3)2

Alexandria ALEX

Alex-ID: agm047247267 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Hf(CrN3)2
Alex-ID
agm047247267
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.76
ų
Cell a
5.5961
Å
Cell b
5.5961
Å
Cell c
6.0374
Å
α angle
81.13
°
β angle
81.13
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Hf(CrN3)2
Sr
3.00 · 25.0%
Hf
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3505
eV/atom
Formation energy
-0.8644
eV/atom
Corrected total energy
-92.3560
eV
Raw total energy
-92.3560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1076
eV
DOS at Fermi level
2.8728
Total magnetisation
3.9727
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sr2CrN3 SrCrN2 SrHf5N7 Cr2N

Computed at

2024-10-22 13:44:39.776055

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: agm047247267).

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 agm047247267
data_agm047247267
_cell_length_a     5.59612
_cell_length_b     5.59612
_cell_length_c     6.03739
_cell_angle_alpha  81.12850
_cell_angle_beta   81.12850
_cell_angle_gamma  119.99681
_cell_volume       155.76245
_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
  Sr1 Sr 0.83170 0.16830 0.50000 1.00000
  Sr2 Sr 0.16830 0.83170 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.66624 0.33376 0.00000 1.00000
  Cr2 Cr 0.33376 0.66624 0.00000 1.00000
  N1 N 0.59138 0.93639 0.19032 1.00000
  N2 N 0.71761 0.71761 0.81011 1.00000
  N3 N 0.40862 0.06361 0.80968 1.00000
  N4 N 0.93639 0.59138 0.19032 1.00000
  N5 N 0.28239 0.28239 0.18989 1.00000
  N6 N 0.06361 0.40862 0.80968 1.00000
Get direct link