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Tb4Nd3ErBi8

Alexandria ALEX

Alex-ID: agm044250810 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4Nd3ErBi8
Alex-ID
agm044250810
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
526.74
ų
Cell a
9.0642
Å
Cell b
9.0642
Å
Cell c
9.0642
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd3ErBi8
Tb
4.00 · 25.0%
Nd
3.00 · 18.8%
Er
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.8910
eV/atom
Corrected total energy
-82.7130
eV
Raw total energy
-82.7130
eV

Electronic Structure

Indirect band gap
0.0034
eV
Direct band gap
0.0034
eV
DOS at Fermi level
2.8404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbNd2Bi3 Tb3ErBi4 NdBi

Computed at

2025-02-05 16:16:18

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: agm044250810).

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 agm044250810
data_agm044250810
_cell_length_a     9.06420
_cell_length_b     9.06420
_cell_length_c     9.06420
_cell_angle_alpha  60.01232
_cell_angle_beta   60.01232
_cell_angle_gamma  60.01232
_cell_volume       526.73739
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75108 0.24380 0.75108 1.00000
  Bi2 Bi 0.24380 0.75108 0.75108 1.00000
  Bi3 Bi 0.75255 0.75255 0.75255 1.00000
  Bi4 Bi 0.75108 0.75108 0.24380 1.00000
  Bi5 Bi 0.24892 0.24892 0.75620 1.00000
  Bi6 Bi 0.24745 0.24745 0.24745 1.00000
  Bi7 Bi 0.75620 0.24892 0.24892 1.00000
  Bi8 Bi 0.24892 0.75620 0.24892 1.00000
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