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Tb3(NdBi)4

Alexandria ALEX

Alex-ID: agm003379900 · Space group: Immm (#71)

Basic Information

Formula
Tb3(NdBi)4
Alex-ID
agm003379900
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
353.68
ų
Cell a
4.1117
Å
Cell b
9.3238
Å
Cell c
10.5391
Å
α angle
116.25
°
β angle
101.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NdBi)4
Tb
3.00 · 27.3%
Nd
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.5772
eV/atom
Corrected total energy
-54.8596
eV
Raw total energy
-54.8596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.3728
Total magnetisation
0.0086
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

Tb2(NdBi)3 Tb

Computed at

2022-02-09 04:51:19.512580

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: agm003379900).

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 agm003379900
data_agm003379900
_cell_length_a     4.11172
_cell_length_b     9.32380
_cell_length_c     10.53913
_cell_angle_alpha  116.25342
_cell_angle_beta   101.24877
_cell_angle_gamma  90.00000
_cell_volume       353.68429
_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 0.09637 0.09637 0.19274 1.00000
  Tb2 Tb 0.90363 0.90363 0.80726 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.33336 0.15871 0.66672 1.00000
  Nd2 Nd 0.66664 0.49199 0.33328 1.00000
  Nd3 Nd 0.66664 0.84129 0.33328 1.00000
  Nd4 Nd 0.33336 0.50801 0.66672 1.00000
  Bi1 Bi 0.27297 0.77297 0.54594 1.00000
  Bi2 Bi 0.72703 0.22703 0.45406 1.00000
  Bi3 Bi 0.50000 0.78964 1.00000 1.00000
  Bi4 Bi 0.50000 0.21036 0.00000 1.00000
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