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Sm2YN3

Alexandria ALEX

Alex-ID: agm005644133 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm2YN3
Alex-ID
agm005644133
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
380.76
ų
Cell a
5.0244
Å
Cell b
7.1083
Å
Cell c
10.6610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2YN3
Sm
8.00 · 33.3%
Y
4.00 · 16.7%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.7272
eV/atom
Corrected total energy
-200.5228
eV
Raw total energy
-200.5228
eV

Electronic Structure

Indirect band gap
0.0347
eV
Direct band gap
0.1557
eV
DOS at Fermi level
1.3844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_768_spg14

Decomposition

YN SmN

Computed at

2023-08-23 23:31:07.205232

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: agm005644133).

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 agm005644133
data_agm005644133
_cell_length_a     5.02443
_cell_length_b     7.10833
_cell_length_c     10.66105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00030
_cell_volume       380.76236
_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 0.25001 0.87396 0.75056 1.00000
  Sm2 Sm 0.25001 0.37396 0.74944 1.00000
  Sm3 Sm 0.25000 0.87307 0.41655 1.00000
  Sm4 Sm 0.25000 0.37307 0.08345 1.00000
  Sm5 Sm 0.75000 0.62693 0.91655 1.00000
  Sm6 Sm 0.75000 0.12693 0.58345 1.00000
  Sm7 Sm 0.74999 0.62604 0.25056 1.00000
  Sm8 Sm 0.74999 0.12604 0.24944 1.00000
  Y1 Y 0.25001 0.87491 0.08241 1.00000
  Y2 Y 0.25001 0.37491 0.41759 1.00000
  Y3 Y 0.74999 0.62509 0.58241 1.00000
  Y4 Y 0.74999 0.12509 0.91759 1.00000
  N1 N 0.25002 0.62250 0.58196 1.00000
  N2 N 0.25002 0.12250 0.91804 1.00000
  N3 N 0.24998 0.63297 0.91930 1.00000
  N4 N 0.24998 0.13297 0.58070 1.00000
  N5 N 0.25000 0.62854 0.24858 1.00000
  N6 N 0.25000 0.12854 0.25142 1.00000
  N7 N 0.75000 0.87146 0.74858 1.00000
  N8 N 0.75000 0.37146 0.75142 1.00000
  N9 N 0.75002 0.86703 0.41930 1.00000
  N10 N 0.75002 0.36703 0.08070 1.00000
  N11 N 0.74998 0.87750 0.08196 1.00000
  N12 N 0.74998 0.37750 0.41804 1.00000
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