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Sm4Dy3ErBi8

Alexandria ALEX

Alex-ID: agm045807900 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Dy3ErBi8
Alex-ID
agm045807900
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
520.45
ų
Cell a
9.0259
Å
Cell b
9.0259
Å
Cell c
9.0259
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Dy3ErBi8
Sm
4.00 · 25.0%
Dy
3.00 · 18.8%
Er
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.8833
eV/atom
Corrected total energy
-82.4489
eV
Raw total energy
-82.4489
eV

Electronic Structure

Indirect band gap
0.0084
eV
Direct band gap
0.0084
eV
DOS at Fermi level
2.9549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyEr3Bi4 Sm3DyBi4 Dy3ErBi4

Computed at

2025-01-21 23:26:02

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: agm045807900).

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 agm045807900
data_agm045807900
_cell_length_a     9.02592
_cell_length_b     9.02592
_cell_length_c     9.02592
_cell_angle_alpha  60.04243
_cell_angle_beta   60.04243
_cell_angle_gamma  60.04243
_cell_volume       520.44775
_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 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.74884 0.24746 0.24746 1.00000
  Bi2 Bi 0.24746 0.74884 0.24746 1.00000
  Bi3 Bi 0.25183 0.25183 0.25183 1.00000
  Bi4 Bi 0.24746 0.24746 0.74884 1.00000
  Bi5 Bi 0.75254 0.75254 0.25116 1.00000
  Bi6 Bi 0.74817 0.74817 0.74817 1.00000
  Bi7 Bi 0.75254 0.25116 0.75254 1.00000
  Bi8 Bi 0.25116 0.75254 0.75254 1.00000
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