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SmY(HoBi2)2

Alexandria ALEX

Alex-ID: agm030257538 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
SmY(HoBi2)2
Alex-ID
agm030257538
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
256.41
ų
Cell a
7.7808
Å
Cell b
7.7808
Å
Cell c
7.7808
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY(HoBi2)2
Sm
1.00 · 12.5%
Y
1.00 · 12.5%
Ho
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.8697
eV/atom
Corrected total energy
-42.8249
eV
Raw total energy
-42.8249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.5458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Sm3YBi4 YHo3Bi4

Computed at

2025-04-01 23:31:57

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: agm030257538).

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 agm030257538
data_agm030257538
_cell_length_a     7.78076
_cell_length_b     7.78076
_cell_length_c     7.78076
_cell_angle_alpha  131.80993
_cell_angle_beta   131.80993
_cell_angle_gamma  70.52939
_cell_volume       256.40962
_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 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.75000 0.25000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50250 0.00250 0.50000 1.00000
  Bi2 Bi 0.99750 0.49750 0.50000 1.00000
  Bi3 Bi 0.25072 0.25072 0.00000 1.00000
  Bi4 Bi 0.74928 0.74928 0.00000 1.00000
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