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Sc4U5Bi2

Alexandria ALEX

Alex-ID: agm011986641 · Space group: C2/m (#12)

Basic Information

Formula
Sc4U5Bi2
Alex-ID
agm011986641
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.49
ų
Cell a
9.7454
Å
Cell b
9.7454
Å
Cell c
7.8540
Å
α angle
63.36
°
β angle
63.36
°
γ angle
22.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4U5Bi2
Sc
4.00 · 36.4%
U
5.00 · 45.5%
Bi
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3415
eV/atom
Formation energy
0.0426
eV/atom
Corrected total energy
-89.0608
eV
Raw total energy
-89.0608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.3040
Total magnetisation
3.2481
μB

Additional Information

Prototype ID

A2B4C5_252_spg12

Decomposition

Sc2Bi U

Computed at

2024-07-05 23:09:29.731111

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: agm011986641).

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 agm011986641
data_agm011986641
_cell_length_a     9.74536
_cell_length_b     9.74536
_cell_length_c     7.85397
_cell_angle_alpha  63.36289
_cell_angle_beta   63.36289
_cell_angle_gamma  22.74719
_cell_volume       256.48998
_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 0.68655 0.68655 0.51960 1.00000
  Sc2 Sc 0.04326 0.04326 0.63928 1.00000
  Sc3 Sc 0.31345 0.31345 0.48040 1.00000
  Sc4 Sc 0.95674 0.95674 0.36072 1.00000
  U1 U 0.14803 0.14803 0.88605 1.00000
  U2 U 0.85197 0.85197 0.11395 1.00000
  U3 U 0.25500 0.25500 0.14489 1.00000
  U4 U 0.50000 0.50000 0.00000 1.00000
  U5 U 0.74500 0.74500 0.85511 1.00000
  Bi1 Bi 0.59503 0.59503 0.27495 1.00000
  Bi2 Bi 0.40497 0.40497 0.72505 1.00000
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