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Sm4Hf3ZrN8

Alexandria ALEX

Alex-ID: agm044952924 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Hf3ZrN8
Alex-ID
agm044952924
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.39
ų
Cell a
6.8461
Å
Cell b
6.8461
Å
Cell c
6.8461
Å
α angle
58.55
°
β angle
58.55
°
γ angle
58.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Hf3ZrN8
Sm
4.00 · 25.0%
Hf
3.00 · 18.8%
Zr
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.8468
eV/atom
Corrected total energy
-150.4716
eV
Raw total energy
-150.4716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

SmZrN2 SmHfN2

Computed at

2024-12-08 19:27:24

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: agm044952924).

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 agm044952924
data_agm044952924
_cell_length_a     6.84614
_cell_length_b     6.84614
_cell_length_c     6.84614
_cell_angle_alpha  58.55443
_cell_angle_beta   58.55443
_cell_angle_gamma  58.55443
_cell_volume       219.39297
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74078 0.23394 0.74078 1.00000
  N2 N 0.74078 0.74078 0.23394 1.00000
  N3 N 0.76213 0.76213 0.76213 1.00000
  N4 N 0.23394 0.74078 0.74078 1.00000
  N5 N 0.76606 0.25922 0.25922 1.00000
  N6 N 0.23787 0.23787 0.23787 1.00000
  N7 N 0.25922 0.25922 0.76606 1.00000
  N8 N 0.25922 0.76606 0.25922 1.00000
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