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Sm3(HoBi)4

Alexandria ALEX

Alex-ID: agm003379909 · Space group: Immm (#71)

Basic Information

Formula
Sm3(HoBi)4
Alex-ID
agm003379909
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
345.15
ų
Cell a
4.2267
Å
Cell b
9.4431
Å
Cell c
10.0767
Å
α angle
117.94
°
β angle
102.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(HoBi)4
Sm
3.00 · 27.3%
Ho
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.5605
eV/atom
Corrected total energy
-54.1741
eV
Raw total energy
-54.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
13.2716
Total magnetisation
0.5153
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Sm3Ho2Bi3 Ho5Bi3 Ho

Computed at

2022-02-09 06:52:28.273174

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: agm003379909).

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 agm003379909
data_agm003379909
_cell_length_a     4.22672
_cell_length_b     9.44305
_cell_length_c     10.07670
_cell_angle_alpha  117.94078
_cell_angle_beta   102.10638
_cell_angle_gamma  90.00000
_cell_volume       345.15297
_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 0.10530 0.10530 0.21060 1.00000
  Sm2 Sm 0.89470 0.89470 0.78940 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.33073 0.14097 0.66147 1.00000
  Ho2 Ho 0.66927 0.47951 0.33853 1.00000
  Ho3 Ho 0.66927 0.85903 0.33853 1.00000
  Ho4 Ho 0.33073 0.52049 0.66147 1.00000
  Bi1 Bi 0.25466 0.75466 0.50932 1.00000
  Bi2 Bi 0.74534 0.24534 0.49068 1.00000
  Bi3 Bi 0.50000 0.79448 0.00000 1.00000
  Bi4 Bi 0.50000 0.20552 1.00000 1.00000
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