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SmDyZrN3

Alexandria ALEX

Alex-ID: agm005040941 · Space group: P2_1/m (#11)

Basic Information

Formula
SmDyZrN3
Alex-ID
agm005040941
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
173.97
ų
Cell a
3.4074
Å
Cell b
5.8113
Å
Cell c
8.9579
Å
α angle
101.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyZrN3
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
-1.6199
eV/atom
Corrected total energy
-102.9046
eV
Raw total energy
-102.9046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
4.4363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_407_spg11

Decomposition

SmDy2ZrN4 SmZrN2

Computed at

2022-07-09 08:05:42.361961

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: agm005040941).

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 agm005040941
data_agm005040941
_cell_length_a     3.40744
_cell_length_b     5.81130
_cell_length_c     8.95787
_cell_angle_alpha  101.24682
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.97399
_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 0.75000 0.66178 0.70106 1.00000
  Sm2 Sm 0.25000 0.33822 0.29894 1.00000
  Dy1 Dy 0.25000 0.15059 0.64040 1.00000
  Dy2 Dy 0.75000 0.84941 0.35960 1.00000
  Zr1 Zr 0.25000 0.76478 0.04145 1.00000
  Zr2 Zr 0.75000 0.23522 0.95855 1.00000
  N1 N 0.25000 0.75010 0.50574 1.00000
  N2 N 0.75000 0.03366 0.14295 1.00000
  N3 N 0.75000 0.54432 0.14780 1.00000
  N4 N 0.75000 0.24990 0.49426 1.00000
  N5 N 0.25000 0.45568 0.85220 1.00000
  N6 N 0.25000 0.96634 0.85705 1.00000
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