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Tb4PrDy3Bi8

Alexandria ALEX

Alex-ID: agm044302858 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4PrDy3Bi8
Alex-ID
agm044302858
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
517.78
ų
Cell a
9.0153
Å
Cell b
9.0153
Å
Cell c
9.0153
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PrDy3Bi8
Tb
4.00 · 25.0%
Pr
1.00 · 6.3%
Dy
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.8762
eV/atom
Corrected total energy
-82.1910
eV
Raw total energy
-82.1910
eV

Electronic Structure

Indirect band gap
0.0038
eV
Direct band gap
0.0038
eV
DOS at Fermi level
2.9341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbDy3Bi4 Tb3DyBi4 PrBi

Computed at

2025-02-28 15:52:21

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: agm044302858).

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 agm044302858
data_agm044302858
_cell_length_a     9.01528
_cell_length_b     9.01528
_cell_length_c     9.01528
_cell_angle_alpha  59.97209
_cell_angle_beta   59.97209
_cell_angle_gamma  59.97209
_cell_volume       517.78299
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75321 0.24600 0.75321 1.00000
  Bi2 Bi 0.75321 0.75321 0.24600 1.00000
  Bi3 Bi 0.75036 0.75036 0.75036 1.00000
  Bi4 Bi 0.24600 0.75321 0.75321 1.00000
  Bi5 Bi 0.75400 0.24679 0.24679 1.00000
  Bi6 Bi 0.24964 0.24964 0.24964 1.00000
  Bi7 Bi 0.24679 0.24679 0.75400 1.00000
  Bi8 Bi 0.24679 0.75400 0.24679 1.00000
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