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Sm3Ho9(FeBi2)2

Alexandria ALEX

Alex-ID: agm016509656 · Space group: Pm (#6)

Basic Information

Formula
Sm3Ho9(FeBi2)2
Alex-ID
agm016509656
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
507.81
ų
Cell a
8.3475
Å
Cell b
4.1996
Å
Cell c
14.4856
Å
α angle
90.00
°
β angle
89.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho9(FeBi2)2
Sm
3.00 · 16.7%
Ho
9.00 · 50.0%
Fe
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.4372
eV/atom
Corrected total energy
-95.6965
eV
Raw total energy
-95.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
13.6224
Total magnetisation
1.2355
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Ho3Fe Ho5FeBi2 Sm5Bi3 Ho

Computed at

2025-02-27 05:16:16

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: agm016509656).

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 agm016509656
data_agm016509656
_cell_length_a     8.34752
_cell_length_b     4.19959
_cell_length_c     14.48561
_cell_angle_alpha  90.00000
_cell_angle_beta   89.92783
_cell_angle_gamma  90.00000
_cell_volume       507.80997
_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 0.89705 0.50000 0.50078 1.00000
  Sm2 Sm 0.39541 0.50000 0.00009 1.00000
  Sm3 Sm 0.80229 0.50000 0.19861 1.00000
  Ho1 Ho 0.30730 0.50000 0.69514 1.00000
  Ho2 Ho 0.30439 0.50000 0.30482 1.00000
  Ho3 Ho 0.80690 0.50000 0.80486 1.00000
  Ho4 Ho 0.76751 0.00000 0.99952 1.00000
  Ho5 Ho 0.26751 0.00000 0.50080 1.00000
  Ho6 Ho 0.61371 0.00000 0.38699 1.00000
  Ho7 Ho 0.11680 0.00000 0.88376 1.00000
  Ho8 Ho 0.11203 0.00000 0.11236 1.00000
  Ho9 Ho 0.61533 0.00000 0.61443 1.00000
  Fe1 Fe 0.99501 0.50000 0.99419 1.00000
  Fe2 Fe 0.49214 0.50000 0.50131 1.00000
  Bi1 Bi 0.00431 0.00000 0.33278 1.00000
  Bi2 Bi 0.50316 0.00000 0.83097 1.00000
  Bi3 Bi 0.49670 0.00000 0.16949 1.00000
  Bi4 Bi 0.00264 0.00000 0.66908 1.00000
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