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Sc6Bi2H

Alexandria ALEX

Alex-ID: agm005778460 · Space group: Fm-3m (#225)

Basic Information

Formula
Sc6Bi2H
Alex-ID
agm005778460
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
378.77
ų
Cell a
6.4525
Å
Cell b
6.4525
Å
Cell c
9.0974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Bi2H
Sc
12.00 · 66.7%
Bi
4.00 · 22.2%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-104.6901
eV
Raw total energy
-104.6901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6666
Total magnetisation
6.3470
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Sc2Bi Sc ScH2

Computed at

2023-07-07 10:27:57.275251

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: agm005778460).

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 agm005778460
data_agm005778460
_cell_length_a     6.45247
_cell_length_b     6.45249
_cell_length_c     9.09740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00111
_cell_angle_gamma  89.99998
_cell_volume       378.76562
_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
  Sc1 Sc 0.99997 0.99999 0.25104 1.00000
  Sc2 Sc 0.75077 0.75087 0.50006 1.00000
  Sc3 Sc 0.74914 0.74929 0.99995 1.00000
  Sc4 Sc 0.75086 0.24929 0.50005 1.00000
  Sc5 Sc 0.74923 0.25087 0.99994 1.00000
  Sc6 Sc 0.50003 0.49999 0.24896 1.00000
  Sc7 Sc 0.00003 0.00001 0.74896 1.00000
  Sc8 Sc 0.24923 0.24913 0.49994 1.00000
  Sc9 Sc 0.25086 0.25071 0.00005 1.00000
  Sc10 Sc 0.24914 0.75071 0.49995 1.00000
  Sc11 Sc 0.25077 0.74913 0.00006 1.00000
  Sc12 Sc 0.49997 0.50001 0.75104 1.00000
  Bi1 Bi 0.00007 0.50000 0.75002 1.00000
  Bi2 Bi 0.49993 0.00000 0.74998 1.00000
  Bi3 Bi 0.50007 1.00000 0.25002 1.00000
  Bi4 Bi 0.99993 0.50000 0.24998 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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