Navigation

HEAS Data Platform · Materials Science Database

Ba2Tb2Bi3

Alexandria ALEX

Alex-ID: agm010079694 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Tb2Bi3
Alex-ID
agm010079694
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.70
ų
Cell a
4.6885
Å
Cell b
4.6931
Å
Cell c
15.8350
Å
α angle
81.86
°
β angle
81.59
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tb2Bi3
Ba
2.00 · 28.6%
Tb
2.00 · 28.6%
Bi
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.7509
eV/atom
Corrected total energy
-30.0090
eV
Raw total energy
-30.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5609
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_43_spg166

Decomposition

Ba3Bi2 Tb5Bi3 TbBi

Computed at

2024-03-10 09:42:31.744768

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: agm010079694).

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 agm010079694
data_agm010079694
_cell_length_a     4.68848
_cell_length_b     4.69313
_cell_length_c     15.83502
_cell_angle_alpha  81.85955
_cell_angle_beta   81.59318
_cell_angle_gamma  60.04940
_cell_volume       297.69529
_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
  Ba1 Ba 0.87831 0.88885 0.35697 1.00000
  Ba2 Ba 0.12169 0.11115 0.64303 1.00000
  Tb1 Tb 0.62835 0.63189 0.11218 1.00000
  Tb2 Tb 0.37165 0.36811 0.88782 1.00000
  Bi1 Bi 0.74285 0.73597 0.77690 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.25715 0.26403 0.22310 1.00000
Get direct link