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Sc4BiOs

Alexandria ALEX

Alex-ID: agm005809160 · Space group: P2_1/m (#11)

Basic Information

Formula
Sc4BiOs
Alex-ID
agm005809160
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
266.95
ų
Cell a
5.3646
Å
Cell b
6.1054
Å
Cell c
9.0920
Å
α angle
90.00
°
β angle
116.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4BiOs
Sc
8.00 · 66.7%
Bi
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.4580
eV/atom
Corrected total energy
-86.3696
eV
Raw total energy
-86.3696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.8208
Total magnetisation
-0.0042
μB

Additional Information

Prototype ID

ABC4_1227_spg11

Decomposition

Sc6Bi2Os Sc2Os

Computed at

2023-07-31 06:07:31.276063

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: agm005809160).

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 agm005809160
data_agm005809160
_cell_length_a     5.36457
_cell_length_b     6.10542
_cell_length_c     9.09202
_cell_angle_alpha  90.00000
_cell_angle_beta   116.30529
_cell_angle_gamma  90.00000
_cell_volume       266.95299
_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 0.58585 0.25000 0.44386 1.00000
  Sc2 Sc 0.41415 0.75000 0.55614 1.00000
  Sc3 Sc 0.61393 0.25000 0.82414 1.00000
  Sc4 Sc 0.38607 0.75000 0.17586 1.00000
  Sc5 Sc 0.93501 0.00651 0.25702 1.00000
  Sc6 Sc 0.06499 0.50651 0.74298 1.00000
  Sc7 Sc 0.93501 0.49349 0.25702 1.00000
  Sc8 Sc 0.06499 0.99349 0.74298 1.00000
  Bi1 Bi 0.29845 0.25000 0.07298 1.00000
  Bi2 Bi 0.70155 0.75000 0.92702 1.00000
  Os1 Os 0.16792 0.25000 0.53727 1.00000
  Os2 Os 0.83208 0.75000 0.46273 1.00000
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