Navigation

HEAS Data Platform · Materials Science Database

SmHo5Bi6

Alexandria ALEX

Alex-ID: agm033247462 · Space group: C2/m (#12)

Basic Information

Formula
SmHo5Bi6
Alex-ID
agm033247462
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.69
ų
Cell a
10.0047
Å
Cell b
10.0047
Å
Cell c
8.9551
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo5Bi6
Sm
1.00 · 8.3%
Ho
5.00 · 41.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.8493
eV/atom
Corrected total energy
-61.0934
eV
Raw total energy
-61.0934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
1.7370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

SmHo3Bi4 HoBi

Computed at

2025-02-03 05:35:42

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: agm033247462).

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 agm033247462
data_agm033247462
_cell_length_a     10.00474
_cell_length_b     10.00474
_cell_length_c     8.95509
_cell_angle_alpha  77.06069
_cell_angle_beta   102.93931
_cell_angle_gamma  154.12693
_cell_volume       380.68826
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.83434 0.16566 0.16743 1.00000
  Ho3 Ho 0.16566 0.83434 0.83257 1.00000
  Ho4 Ho 0.83295 0.16705 0.66658 1.00000
  Ho5 Ho 0.16705 0.83295 0.33342 1.00000
  Bi1 Bi 0.33134 0.66866 0.91579 1.00000
  Bi2 Bi 0.66663 0.33337 0.58311 1.00000
  Bi3 Bi 0.66866 0.33134 0.08421 1.00000
  Bi4 Bi 0.00053 0.99947 0.25485 1.00000
  Bi5 Bi 0.99947 0.00053 0.74515 1.00000
  Bi6 Bi 0.33337 0.66663 0.41689 1.00000
Get direct link