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SmHoBi2

Alexandria ALEX

Alex-ID: agm079106905 · Space group: C2/c (#15)

Basic Information

Formula
SmHoBi2
Alex-ID
agm079106905
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
519.06
ų
Cell a
10.0856
Å
Cell b
10.0856
Å
Cell c
7.8142
Å
α angle
75.02
°
β angle
104.98
°
γ angle
53.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoBi2
Sm
4.00 · 25.0%
Ho
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.8775
eV/atom
Corrected total energy
-82.2966
eV
Raw total energy
-82.2966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
2.2642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1298_spg15

Decomposition

Sm3HoBi4 SmHo2Bi3

Computed at

2025-03-09 07:24:47

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: agm079106905).

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 agm079106905
data_agm079106905
_cell_length_a     10.08559
_cell_length_b     10.08559
_cell_length_c     7.81419
_cell_angle_alpha  75.01718
_cell_angle_beta   104.98282
_cell_angle_gamma  53.14753
_cell_volume       519.06075
_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 0.93879 0.93879 0.25000 1.00000
  Sm2 Sm 0.06121 0.06121 0.75000 1.00000
  Sm3 Sm 0.81405 0.81405 0.75000 1.00000
  Sm4 Sm 0.18595 0.18595 0.25000 1.00000
  Ho1 Ho 0.68884 0.68884 0.25000 1.00000
  Ho2 Ho 0.31116 0.31116 0.75000 1.00000
  Ho3 Ho 0.56413 0.56413 0.75000 1.00000
  Ho4 Ho 0.43587 0.43587 0.25000 1.00000
  Bi1 Bi 0.06471 0.56001 0.25469 1.00000
  Bi2 Bi 0.93529 0.43999 0.74531 1.00000
  Bi3 Bi 0.56001 0.06471 0.24531 1.00000
  Bi4 Bi 0.43999 0.93529 0.75469 1.00000
  Bi5 Bi 0.32119 0.80359 0.25465 1.00000
  Bi6 Bi 0.67881 0.19641 0.74535 1.00000
  Bi7 Bi 0.80359 0.32119 0.24535 1.00000
  Bi8 Bi 0.19641 0.67881 0.75465 1.00000
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