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Sm3YZr2N6

Alexandria ALEX

Alex-ID: agm044114414 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm3YZr2N6
Alex-ID
agm044114414
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.45
ų
Cell a
5.9442
Å
Cell b
5.9442
Å
Cell c
6.0035
Å
α angle
80.51
°
β angle
99.49
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3YZr2N6
Sm
3.00 · 25.0%
Y
1.00 · 8.3%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7992
eV/atom
Corrected total energy
-107.0352
eV
Raw total energy
-107.0352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
1.6428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sm3YZr2N6

Computed at

2024-12-11 03:52:49

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: agm044114414).

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 agm044114414
data_agm044114414
_cell_length_a     5.94424
_cell_length_b     5.94424
_cell_length_c     6.00354
_cell_angle_alpha  80.50795
_cell_angle_beta   99.49205
_cell_angle_gamma  60.01126
_cell_volume       173.45261
_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 0.16625 0.16625 0.00000 1.00000
  Sm2 Sm 0.83375 0.83375 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.33364 0.33364 0.50000 1.00000
  Zr2 Zr 0.66636 0.66636 0.50000 1.00000
  N1 N 0.42114 0.92364 0.72847 1.00000
  N2 N 0.27025 0.72975 0.27443 1.00000
  N3 N 0.57886 0.07636 0.27153 1.00000
  N4 N 0.07636 0.57886 0.72847 1.00000
  N5 N 0.72975 0.27025 0.72557 1.00000
  N6 N 0.92364 0.42114 0.27153 1.00000
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