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Sc5Bi2SbC

Alexandria ALEX

Alex-ID: agm005174534 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc5Bi2SbC
Alex-ID
agm005174534
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
207.49
ų
Cell a
4.4375
Å
Cell b
4.4375
Å
Cell c
10.5369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Bi2SbC
Sc
5.00 · 55.6%
Bi
2.00 · 22.2%
Sb
1.00 · 11.1%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.7262
eV/atom
Corrected total energy
-59.3014
eV
Raw total energy
-59.3014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.6450
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Sc4Bi2C Sc4Sb2C ScBi

Computed at

2023-01-21 06:48:16.533083

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: agm005174534).

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 agm005174534
data_agm005174534
_cell_length_a     4.43752
_cell_length_b     4.43752
_cell_length_c     10.53694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.48896
_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 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.72204 1.00000
  Sc4 Sc 0.00000 0.00000 0.27796 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.28671 1.00000
  Bi2 Bi 0.50000 0.50000 0.71329 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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