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Sm3(BN3)2

Alexandria ALEX

Alex-ID: agm003347992 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm3(BN3)2
Alex-ID
agm003347992
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.26
ų
Cell a
3.5603
Å
Cell b
3.5603
Å
Cell c
10.1977
Å
α angle
100.05
°
β angle
100.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(BN3)2
Sm
3.00 · 27.3%
B
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.6780
eV/atom
Formation energy
-0.7773
eV/atom
Corrected total energy
-83.7911
eV
Raw total energy
-83.7911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

SmBN2 SmN6 SmN

Computed at

2022-02-02 16:08:22.534273

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: agm003347992).

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 agm003347992
data_agm003347992
_cell_length_a     3.56025
_cell_length_b     3.56025
_cell_length_c     10.19770
_cell_angle_alpha  100.05315
_cell_angle_beta   100.05315
_cell_angle_gamma  90.00000
_cell_volume       125.25911
_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 0.81998 0.81998 0.63996 1.00000
  Sm3 Sm 0.18002 0.18002 0.36004 1.00000
  B1 B 0.38038 0.38038 0.76076 1.00000
  B2 B 0.61962 0.61962 0.23924 1.00000
  N1 N 0.08808 0.58808 0.17616 1.00000
  N2 N 0.58808 0.08808 0.17616 1.00000
  N3 N 0.91192 0.41192 0.82384 1.00000
  N4 N 0.41192 0.91192 0.82384 1.00000
  N5 N 0.69377 0.69377 0.38754 1.00000
  N6 N 0.30623 0.30623 0.61246 1.00000
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