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Sm4Ho3ZrN8

Alexandria ALEX

Alex-ID: agm044312243 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Ho3ZrN8
Alex-ID
agm044312243
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.84
ų
Cell a
6.9831
Å
Cell b
6.9831
Å
Cell c
6.9831
Å
α angle
59.83
°
β angle
59.83
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho3ZrN8
Sm
4.00 · 25.0%
Ho
3.00 · 18.8%
Zr
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.8015
eV/atom
Corrected total energy
-133.6209
eV
Raw total energy
-133.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm5ZrN6 Ho5ZrN6 SmN

Computed at

2024-12-05 13:11:18

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: agm044312243).

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 agm044312243
data_agm044312243
_cell_length_a     6.98308
_cell_length_b     6.98308
_cell_length_c     6.98308
_cell_angle_alpha  59.82660
_cell_angle_beta   59.82660
_cell_angle_gamma  59.82660
_cell_volume       239.83556
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.76049 0.24548 0.76049 1.00000
  N2 N 0.24548 0.76049 0.76049 1.00000
  N3 N 0.74685 0.74685 0.74685 1.00000
  N4 N 0.76049 0.76049 0.24548 1.00000
  N5 N 0.23951 0.23951 0.75452 1.00000
  N6 N 0.25315 0.25315 0.25315 1.00000
  N7 N 0.75452 0.23951 0.23951 1.00000
  N8 N 0.23951 0.75452 0.23951 1.00000
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