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Sm3Cu2B2N3

Alexandria ALEX

Alex-ID: agm002199503 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm3Cu2B2N3
Alex-ID
agm002199503
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.68
ų
Cell a
3.5899
Å
Cell b
3.5899
Å
Cell c
10.6777
Å
α angle
99.66
°
β angle
99.66
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Cu2B2N3
B
2.00 · 20.0%
Cu
2.00 · 20.0%
Sm
3.00 · 30.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-1.0682
eV/atom
Corrected total energy
-70.3851
eV
Raw total energy
-70.3851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
3.3677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

Sm3(BN2)2 SmB4 SmN Cu

Computed at

2023-03-27 17:50:34.255697

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: agm002199503).

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 agm002199503
data_agm002199503
_cell_length_a     3.58992
_cell_length_b     3.58992
_cell_length_c     10.67774
_cell_angle_alpha  99.66094
_cell_angle_beta   99.66094
_cell_angle_gamma  90.01408
_cell_volume       133.67679
_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
  B1 B 0.81395 0.81395 0.62827 1.00000
  B2 B 0.18606 0.18606 0.37175 1.00000
  Cu1 Cu 0.25025 0.74973 0.49998 1.00000
  Cu2 Cu 0.74973 0.25026 0.49998 1.00000
  Sm1 Sm 0.62283 0.62283 0.24584 1.00000
  Sm2 Sm 0.37718 0.37718 0.75419 1.00000
  Sm3 Sm 0.00001 0.00001 0.00001 1.00000
  N1 N 0.88382 0.88382 0.76666 1.00000
  N2 N 0.50001 0.50001 0.00001 1.00000
  N3 N 0.11620 0.11620 0.23337 1.00000
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