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Sm2(DyBi)5

Alexandria ALEX

Alex-ID: agm003374845 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(DyBi)5
Alex-ID
agm003374845
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.91
ų
Cell a
4.4517
Å
Cell b
7.6281
Å
Cell c
12.8358
Å
α angle
108.65
°
β angle
90.00
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(DyBi)5
Sm
2.00 · 16.7%
Dy
5.00 · 41.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
-0.5915
eV/atom
Corrected total energy
-58.9681
eV
Raw total energy
-58.9681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
8.0939
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Sm3Dy2Bi3 Dy5Bi3 Sm3DyBi4

Computed at

2022-02-08 21:21:02.033762

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: agm003374845).

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 agm003374845
data_agm003374845
_cell_length_a     4.45171
_cell_length_b     7.62806
_cell_length_c     12.83578
_cell_angle_alpha  108.65070
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96567
_cell_volume       392.91416
_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 0.04415 0.08831 0.78096 1.00000
  Sm2 Sm 0.95585 0.91169 0.21904 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.66052 0.32104 0.03303 1.00000
  Dy3 Dy 0.71130 0.42259 0.33633 1.00000
  Dy4 Dy 0.28870 0.57741 0.66367 1.00000
  Dy5 Dy 0.33948 0.67896 0.96697 1.00000
  Bi1 Bi 0.12338 0.24675 0.44281 1.00000
  Bi2 Bi 0.70198 0.40397 0.79087 1.00000
  Bi3 Bi 0.29802 0.59603 0.20913 1.00000
  Bi4 Bi 0.87662 0.75325 0.55719 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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