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Sc4TcBi

Alexandria ALEX

Alex-ID: agm013470367 · Space group: C2/c (#15)

Basic Information

Formula
Sc4TcBi
Alex-ID
agm013470367
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
288.15
ų
Cell a
7.6043
Å
Cell b
7.6043
Å
Cell c
5.8345
Å
α angle
77.59
°
β angle
102.41
°
γ angle
67.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TcBi
Sc
8.00 · 66.7%
Tc
2.00 · 16.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.3640
eV/atom
Corrected total energy
-83.5145
eV
Raw total energy
-83.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
13.3971
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC4_60_spg15

Decomposition

Sc3Tc Sc6TcBi2 ScTc2

Computed at

2025-01-21 21:06:01

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: agm013470367).

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 agm013470367
data_agm013470367
_cell_length_a     7.60432
_cell_length_b     7.60432
_cell_length_c     5.83448
_cell_angle_alpha  77.58695
_cell_angle_beta   102.41305
_cell_angle_gamma  67.76573
_cell_volume       288.14861
_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 0.65373 0.19859 0.85405 1.00000
  Sc2 Sc 0.94105 0.72527 0.06382 1.00000
  Sc3 Sc 0.19859 0.65373 0.64595 1.00000
  Sc4 Sc 0.72527 0.94105 0.43618 1.00000
  Sc5 Sc 0.27473 0.05895 0.56382 1.00000
  Sc6 Sc 0.80141 0.34627 0.35405 1.00000
  Sc7 Sc 0.05895 0.27473 0.93618 1.00000
  Sc8 Sc 0.34627 0.80141 0.14595 1.00000
  Tc1 Tc 0.00003 0.00003 0.25000 1.00000
  Tc2 Tc 0.99997 0.99997 0.75000 1.00000
  Bi1 Bi 0.62787 0.62787 0.75000 1.00000
  Bi2 Bi 0.37213 0.37213 0.25000 1.00000
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