Navigation

HEAS Data Platform · Materials Science Database

Tb4ScBi5

Alexandria ALEX

Alex-ID: agm003653136 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4ScBi5
Alex-ID
agm003653136
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
312.31
ų
Cell a
4.4585
Å
Cell b
4.4585
Å
Cell c
16.0244
Å
α angle
98.00
°
β angle
98.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ScBi5
Tb
4.00 · 40.0%
Sc
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.8231
eV/atom
Corrected total energy
-52.4962
eV
Raw total energy
-52.4962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

ScBi TbBi

Computed at

2022-04-08 01:36:42.324998

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: agm003653136).

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 agm003653136
data_agm003653136
_cell_length_a     4.45846
_cell_length_b     4.45846
_cell_length_c     16.02439
_cell_angle_alpha  97.99663
_cell_angle_beta   97.99663
_cell_angle_gamma  90.00000
_cell_volume       312.30604
_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 0.40053 0.40053 0.80106 1.00000
  Tb2 Tb 0.80162 0.80162 0.60324 1.00000
  Tb3 Tb 0.19838 0.19838 0.39676 1.00000
  Tb4 Tb 0.59947 0.59947 0.19894 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.09671 0.09671 0.19341 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.90329 0.90329 0.80659 1.00000
  Bi4 Bi 0.29972 0.29972 0.59944 1.00000
  Bi5 Bi 0.70028 0.70028 0.40056 1.00000
Get direct link