Navigation

HEAS Data Platform · Materials Science Database

Sm2Hf(CrN2)3

Alexandria ALEX

Alex-ID: agm034740892 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Hf(CrN2)3
Alex-ID
agm034740892
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.63
ų
Cell a
7.0959
Å
Cell b
7.0959
Å
Cell c
6.2983
Å
α angle
80.91
°
β angle
80.91
°
γ angle
26.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Hf(CrN2)3
Sm
2.00 · 16.7%
Hf
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
-1.0932
eV/atom
Corrected total energy
-109.1033
eV
Raw total energy
-109.1033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0415
eV
DOS at Fermi level
1.3795
Total magnetisation
8.0926
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SmHf4N6 SmN Cr2N CrN

Computed at

2024-08-14 18:21:20.270759

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: agm034740892).

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 agm034740892
data_agm034740892
_cell_length_a     7.09585
_cell_length_b     7.09585
_cell_length_c     6.29833
_cell_angle_alpha  80.91043
_cell_angle_beta   80.91043
_cell_angle_gamma  26.50178
_cell_volume       139.63444
_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
  Sm1 Sm 0.16741 0.16741 0.17169 1.00000
  Sm2 Sm 0.83259 0.83259 0.82831 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.15936 0.15936 0.66998 1.00000
  Cr3 Cr 0.84064 0.84064 0.33002 1.00000
  N1 N 0.66316 0.66316 0.45159 1.00000
  N2 N 0.34575 0.34575 0.10657 1.00000
  N3 N 0.33684 0.33684 0.54841 1.00000
  N4 N 0.00895 0.00895 0.74930 1.00000
  N5 N 0.99105 0.99105 0.25070 1.00000
  N6 N 0.65425 0.65425 0.89343 1.00000
Get direct link