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Ba2TbBi2

Alexandria ALEX

Alex-ID: agm005963426 · Space group: Ibam (#72)

Basic Information

Formula
Ba2TbBi2
Alex-ID
agm005963426
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
440.87
ų
Cell a
7.1922
Å
Cell b
8.6050
Å
Cell c
9.0658
Å
α angle
118.33
°
β angle
113.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TbBi2
Ba
4.00 · 40.0%
Tb
2.00 · 20.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.7683
eV/atom
Corrected total energy
-40.1621
eV
Raw total energy
-40.1621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
6.8150
Total magnetisation
1.8117
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Ba3Bi2 Tb5Bi3 TbBi

Computed at

2023-08-03 10:01:25.841127

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: agm005963426).

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 agm005963426
data_agm005963426
_cell_length_a     7.19224
_cell_length_b     8.60496
_cell_length_c     9.06584
_cell_angle_alpha  118.33211
_cell_angle_beta   113.37001
_cell_angle_gamma  90.00000
_cell_volume       440.87328
_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 0.85417 0.69905 0.70835 1.00000
  Ba2 Ba 0.14583 0.30095 0.29165 1.00000
  Ba3 Ba 0.64583 0.99070 0.29165 1.00000
  Ba4 Ba 0.35417 0.00930 0.70835 1.00000
  Tb1 Tb 0.75000 0.50000 0.00000 1.00000
  Tb2 Tb 0.25000 0.50000 0.00000 1.00000
  Bi1 Bi 0.39007 0.62967 0.78014 1.00000
  Bi2 Bi 0.60993 0.37033 0.21986 1.00000
  Bi3 Bi 0.10993 0.84953 0.21986 1.00000
  Bi4 Bi 0.89007 0.15047 0.78014 1.00000
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