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Tb4ErBi5

Alexandria ALEX

Alex-ID: agm062396929 · Space group: R-3m (#166)

Basic Information

Formula
Tb4ErBi5
Alex-ID
agm062396929
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
318.06
ų
Cell a
18.3792
Å
Cell b
18.3792
Å
Cell c
18.3792
Å
α angle
14.04
°
β angle
14.04
°
γ angle
14.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ErBi5
Tb
4.00 · 40.0%
Er
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.8609
eV/atom
Corrected total energy
-51.1056
eV
Raw total energy
-51.1056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1107
eV
DOS at Fermi level
1.5971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

Tb3ErBi4 TbBi

Computed at

2024-12-04 16:02:22

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: agm062396929).

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 agm062396929
data_agm062396929
_cell_length_a     18.37922
_cell_length_b     18.37922
_cell_length_c     18.37922
_cell_angle_alpha  14.04086
_cell_angle_beta   14.04086
_cell_angle_gamma  14.04086
_cell_volume       318.06124
_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 0.39960 0.39960 0.39960 1.00000
  Tb2 Tb 0.79987 0.79987 0.79987 1.00000
  Tb3 Tb 0.20013 0.20013 0.20013 1.00000
  Tb4 Tb 0.60040 0.60040 0.60040 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.69933 0.69933 0.69933 1.00000
  Bi2 Bi 0.09971 0.09971 0.09971 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 0.90029 0.90029 0.90029 1.00000
  Bi5 Bi 0.30067 0.30067 0.30067 1.00000
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