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Sc4BC4

Alexandria ALEX

Alex-ID: agm005238043 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc4BC4
Alex-ID
agm005238043
Elements
3
Sites
27
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
336.71
ų
Cell a
3.3368
Å
Cell b
3.3368
Å
Cell c
30.2416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4BC4
Sc
12.00 · 44.4%
B
3.00 · 11.1%
C
12.00 · 44.4%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.4605
eV/atom
Corrected total energy
-219.1313
eV
Raw total energy
-219.1313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_628_spg123

Decomposition

Sc2BC2 ScC

Computed at

2023-05-11 00:19:57.386496

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: agm005238043).

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 agm005238043
data_agm005238043
_cell_length_a     3.33675
_cell_length_b     3.33675
_cell_length_c     30.24163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.70734
_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 0.00000 0.88196 1.00000
  Sc2 Sc 0.00000 0.00000 0.11804 1.00000
  Sc3 Sc 0.00000 0.00000 0.37165 1.00000
  Sc4 Sc 0.00000 0.00000 0.62835 1.00000
  Sc5 Sc 0.50000 0.50000 0.04655 1.00000
  Sc6 Sc 0.50000 0.50000 0.29928 1.00000
  Sc7 Sc 0.50000 0.50000 0.55590 1.00000
  Sc8 Sc 0.50000 0.50000 0.81039 1.00000
  Sc9 Sc 0.50000 0.50000 0.95345 1.00000
  Sc10 Sc 0.50000 0.50000 0.18961 1.00000
  Sc11 Sc 0.50000 0.50000 0.44410 1.00000
  Sc12 Sc 0.50000 0.50000 0.70072 1.00000
  B1 B 0.00000 0.00000 0.24344 1.00000
  B2 B 0.00000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.00000 0.75656 1.00000
  C1 C 0.50000 0.50000 0.88485 1.00000
  C2 C 0.50000 0.50000 0.11515 1.00000
  C3 C 0.50000 0.50000 0.37170 1.00000
  C4 C 0.50000 0.50000 0.62830 1.00000
  C5 C 0.00000 0.00000 0.02337 1.00000
  C6 C 0.00000 0.00000 0.29185 1.00000
  C7 C 0.00000 0.00000 0.54835 1.00000
  C8 C 0.00000 0.00000 0.80537 1.00000
  C9 C 0.00000 0.00000 0.97663 1.00000
  C10 C 0.00000 0.00000 0.19463 1.00000
  C11 C 0.00000 0.00000 0.45165 1.00000
  C12 C 0.00000 0.00000 0.70815 1.00000
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