Dy2ScBi3

Alexandria ALEX

Alex-ID: agm017195895 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Dy2ScBi3

Alex-ID

agm017195895

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

728.57

Å³

Cell a

6.2498

Cell b

8.7969

Cell c

13.2518

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy2ScBi3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0184

eV/atom

Formation energy

-0.7787

eV/atom

Corrected total energy

-127.4153

Raw total energy

-127.4153

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0597

DOS at Fermi level

3.2079

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

ScBi DyBi

Computed at

2025-04-15 09:17:56

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: agm017195895).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017195895
data_agm017195895
_cell_length_a     6.24979
_cell_length_b     8.79689
_cell_length_c     13.25182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       728.56894
_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 0.25000 0.37418 0.74405 1.00000
  Dy2 Dy 0.25000 0.87418 0.75595 1.00000
  Dy3 Dy 0.25000 0.37355 0.41823 1.00000
  Dy4 Dy 0.25000 0.87355 0.08177 1.00000
  Dy5 Dy 0.75000 0.12645 0.91823 1.00000
  Dy6 Dy 0.75000 0.62645 0.58177 1.00000
  Dy7 Dy 0.75000 0.12582 0.24405 1.00000
  Dy8 Dy 0.75000 0.62582 0.25595 1.00000
  Sc1 Sc 0.25000 0.37491 0.08719 1.00000
  Sc2 Sc 0.25000 0.87491 0.41281 1.00000
  Sc3 Sc 0.75000 0.12509 0.58719 1.00000
  Sc4 Sc 0.75000 0.62509 0.91281 1.00000
  Bi1 Bi 0.25000 0.11382 0.57981 1.00000
  Bi2 Bi 0.25000 0.61382 0.92019 1.00000
  Bi3 Bi 0.25000 0.13490 0.92075 1.00000
  Bi4 Bi 0.25000 0.63490 0.57925 1.00000
  Bi5 Bi 0.25000 0.12452 0.24930 1.00000
  Bi6 Bi 0.25000 0.62452 0.25070 1.00000
  Bi7 Bi 0.75000 0.37548 0.74930 1.00000
  Bi8 Bi 0.75000 0.87548 0.75070 1.00000
  Bi9 Bi 0.75000 0.36510 0.42075 1.00000
  Bi10 Bi 0.75000 0.86510 0.07925 1.00000
  Bi11 Bi 0.75000 0.38618 0.07981 1.00000
  Bi12 Bi 0.75000 0.88618 0.42019 1.00000

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