Navigation

HEAS Data Platform · Materials Science Database

TbSc2Bi3

Alexandria ALEX

Alex-ID: agm018388570 · Space group: C2/m (#12)

Basic Information

Formula
TbSc2Bi3
Alex-ID
agm018388570
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.80
ų
Cell a
7.5280
Å
Cell b
7.5280
Å
Cell c
7.5207
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSc2Bi3
Tb
2.00 · 16.7%
Sc
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.7260
eV/atom
Corrected total energy
-66.5881
eV
Raw total energy
-66.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2879
eV
DOS at Fermi level
2.1637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

ScBi TbBi

Computed at

2025-04-14 07:13:00

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: agm018388570).

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 agm018388570
data_agm018388570
_cell_length_a     7.52798
_cell_length_b     7.52798
_cell_length_c     7.52067
_cell_angle_alpha  80.38192
_cell_angle_beta   99.61808
_cell_angle_gamma  59.97916
_cell_volume       347.79565
_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
  Tb1 Tb 0.66519 0.66519 0.50000 1.00000
  Tb2 Tb 0.33481 0.33481 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.82863 0.82863 0.00000 1.00000
  Sc4 Sc 0.17137 0.17137 0.00000 1.00000
  Bi1 Bi 0.76439 0.23561 0.76372 1.00000
  Bi2 Bi 0.23561 0.76439 0.23628 1.00000
  Bi3 Bi 0.08574 0.58967 0.75918 1.00000
  Bi4 Bi 0.41033 0.91426 0.75918 1.00000
  Bi5 Bi 0.58967 0.08574 0.24082 1.00000
  Bi6 Bi 0.91426 0.41033 0.24082 1.00000
Get direct link