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Sm6B2NCl3

Alexandria ALEX

Alex-ID: agm004635490 · Space group: C2/m (#12)

Basic Information

Formula
Sm6B2NCl3
Alex-ID
agm004635490
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.37
ų
Cell a
6.5948
Å
Cell b
6.5948
Å
Cell c
7.3309
Å
α angle
98.62
°
β angle
98.62
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6B2NCl3
Sm
6.00 · 50.0%
B
2.00 · 16.7%
N
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-1.3085
eV/atom
Corrected total energy
-69.1120
eV
Raw total energy
-69.1120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0888
eV
DOS at Fermi level
3.2681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm2B5 Sm3BCl3 Sm2NCl2 Sm

Computed at

2022-06-26 10:52:31.567426

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: agm004635490).

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 agm004635490
data_agm004635490
_cell_length_a     6.59477
_cell_length_b     6.59477
_cell_length_c     7.33086
_cell_angle_alpha  98.61640
_cell_angle_beta   98.61640
_cell_angle_gamma  120.01705
_cell_volume       263.37332
_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 0.93487 0.60986 0.80413 1.00000
  Sm2 Sm 0.74059 0.74059 0.19606 1.00000
  Sm3 Sm 0.06513 0.39014 0.19587 1.00000
  Sm4 Sm 0.60986 0.93487 0.80413 1.00000
  Sm5 Sm 0.25941 0.25941 0.80394 1.00000
  Sm6 Sm 0.39014 0.06513 0.19587 1.00000
  B1 B 0.33355 0.66645 0.00000 1.00000
  B2 B 0.66645 0.33355 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17024 0.82976 0.50000 1.00000
  Cl2 Cl 0.82976 0.17024 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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