Navigation

HEAS Data Platform · Materials Science Database

Sm2Bi2HN

Alexandria ALEX

Alex-ID: agm007000441 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sm2Bi2HN
Alex-ID
agm007000441
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
283.33
ų
Cell a
8.7476
Å
Cell b
8.7476
Å
Cell c
8.7476
Å
α angle
138.95
°
β angle
139.40
°
γ angle
59.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Bi2HN
Sm
4.00 · 33.3%
Bi
4.00 · 33.3%
H
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.8884
eV/atom
Corrected total energy
-67.4636
eV
Raw total energy
-67.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
2.7861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_99_spg72

Decomposition

Sm2BiHN Bi

Computed at

2024-03-06 03:35:53.060292

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: agm007000441).

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 agm007000441
data_agm007000441
_cell_length_a     8.74759
_cell_length_b     8.74759
_cell_length_c     8.74759
_cell_angle_alpha  138.95129
_cell_angle_beta   139.39525
_cell_angle_gamma  59.11150
_cell_volume       283.33399
_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 0.93154 0.15449 0.22296 1.00000
  Sm2 Sm 0.43154 0.70858 0.27704 1.00000
  Sm3 Sm 0.56846 0.29142 0.72296 1.00000
  Sm4 Sm 0.06846 0.84551 0.77704 1.00000
  Bi1 Bi 0.78523 0.47427 0.68904 1.00000
  Bi2 Bi 0.21477 0.52573 0.31096 1.00000
  Bi3 Bi 0.71477 0.90381 0.18904 1.00000
  Bi4 Bi 0.28523 0.09619 0.81096 1.00000
  H1 H 0.25000 0.50000 0.75000 1.00000
  H2 H 0.75000 0.50000 0.25000 1.00000
  N1 N 0.25000 0.00000 0.25000 1.00000
  N2 N 0.75000 0.00000 0.75000 1.00000
Get direct link