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Dy3(ScBi)4

Alexandria ALEX

Alex-ID: agm003379142 · Space group: Immm (#71)

Basic Information

Formula
Dy3(ScBi)4
Alex-ID
agm003379142
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
303.93
ų
Cell a
4.2140
Å
Cell b
9.1349
Å
Cell c
9.3616
Å
α angle
119.20
°
β angle
103.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ScBi)4
Dy
3.00 · 27.3%
Sc
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.5441
eV/atom
Corrected total energy
-60.6459
eV
Raw total energy
-60.6459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5621
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

DyScBi Sc5Bi3 DyBi

Computed at

2022-02-09 06:24:32.379861

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: agm003379142).

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 agm003379142
data_agm003379142
_cell_length_a     4.21397
_cell_length_b     9.13490
_cell_length_c     9.36160
_cell_angle_alpha  119.20213
_cell_angle_beta   103.00680
_cell_angle_gamma  90.00000
_cell_volume       303.93004
_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
  Dy1 Dy 0.11627 0.11627 0.23255 1.00000
  Dy2 Dy 0.88373 0.88373 0.76745 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.32302 0.11900 0.64603 1.00000
  Sc2 Sc 0.67698 0.47297 0.35397 1.00000
  Sc3 Sc 0.67698 0.88100 0.35397 1.00000
  Sc4 Sc 0.32302 0.52703 0.64603 1.00000
  Bi1 Bi 0.22904 0.72904 0.45808 1.00000
  Bi2 Bi 0.77096 0.27096 0.54192 1.00000
  Bi3 Bi 0.50000 0.79088 0.00000 1.00000
  Bi4 Bi 0.50000 0.20912 0.00000 1.00000
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