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Sc4Bi3H

Alexandria ALEX

Alex-ID: agm003557005 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Sc4Bi3H
Alex-ID
agm003557005
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
427.91
ų
Cell a
5.8993
Å
Cell b
8.0391
Å
Cell c
9.0229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Bi3H
Sc
8.00 · 50.0%
Bi
6.00 · 37.5%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3822
eV/atom
Formation energy
-0.2927
eV/atom
Corrected total energy
-85.1004
eV
Raw total energy
-85.1004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
9.4959
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

Sc5Bi3 ScBi ScH2

Computed at

2022-03-22 14:12:10.852979

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: agm003557005).

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 agm003557005
data_agm003557005
_cell_length_a     5.89929
_cell_length_b     8.03912
_cell_length_c     9.02292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.91298
_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 0.08718 0.90354 0.00000 1.00000
  Sc2 Sc 0.57077 0.15786 0.00000 1.00000
  Sc3 Sc 0.08439 0.27287 0.18161 1.00000
  Sc4 Sc 0.58439 0.72713 0.31839 1.00000
  Sc5 Sc 0.07077 0.84214 0.50000 1.00000
  Sc6 Sc 0.58718 0.09646 0.50000 1.00000
  Sc7 Sc 0.58439 0.72713 0.68161 1.00000
  Sc8 Sc 0.08439 0.27287 0.81839 1.00000
  Bi1 Bi 0.58772 0.79850 0.00000 1.00000
  Bi2 Bi 0.08516 0.63983 0.23777 1.00000
  Bi3 Bi 0.58516 0.36017 0.26223 1.00000
  Bi4 Bi 0.08772 0.20150 0.50000 1.00000
  Bi5 Bi 0.58516 0.36017 0.73777 1.00000
  Bi6 Bi 0.08516 0.63983 0.76223 1.00000
  H1 H 0.93048 0.14691 0.00000 1.00000
  H2 H 0.43048 0.85309 0.50000 1.00000
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