Navigation

HEAS Data Platform · Materials Science Database

Dy2Sc2Bi5

Alexandria ALEX

Alex-ID: agm009907897 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Sc2Bi5
Alex-ID
agm009907897
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.85
ų
Cell a
6.1500
Å
Cell b
6.1458
Å
Cell c
8.2793
Å
α angle
86.85
°
β angle
73.73
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Sc2Bi5
Dy
2.00 · 22.2%
Sc
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-0.4876
eV/atom
Corrected total energy
-45.6641
eV
Raw total energy
-45.6641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_519_spg2

Decomposition

ScBi Bi DyBi

Computed at

2024-04-01 01:01:18

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: agm009907897).

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 agm009907897
data_agm009907897
_cell_length_a     6.14998
_cell_length_b     6.14584
_cell_length_c     8.27927
_cell_angle_alpha  86.85013
_cell_angle_beta   73.73423
_cell_angle_gamma  90.50636
_cell_volume       299.85428
_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 0.57922 0.24741 0.32779 1.00000
  Dy2 Dy 0.42078 0.75259 0.67221 1.00000
  Sc1 Sc 0.94580 0.20767 0.66837 1.00000
  Sc2 Sc 0.05420 0.79233 0.33163 1.00000
  Bi1 Bi 0.09620 0.29948 0.28929 1.00000
  Bi2 Bi 0.43438 0.24821 0.72638 1.00000
  Bi3 Bi 0.56562 0.75179 0.27362 1.00000
  Bi4 Bi 0.90380 0.70052 0.71071 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
Get direct link