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TbNd2ThBi4

Alexandria ALEX

Alex-ID: agm045441379 · Space group: Imma (#74)

Basic Information

Formula
TbNd2ThBi4
Alex-ID
agm045441379
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
543.20
ų
Cell a
9.1581
Å
Cell b
9.1581
Å
Cell c
9.1581
Å
α angle
119.97
°
β angle
120.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2ThBi4
Tb
2.00 · 12.5%
Nd
4.00 · 25.0%
Th
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.8493
eV/atom
Corrected total energy
-87.8352
eV
Raw total energy
-87.8352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Tb3ThBi4 Nd3ThBi4

Computed at

2025-01-15 03:36:48

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: agm045441379).

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 agm045441379
data_agm045441379
_cell_length_a     9.15807
_cell_length_b     9.15807
_cell_length_c     9.15807
_cell_angle_alpha  119.97136
_cell_angle_beta   120.00957
_cell_angle_gamma  90.01652
_cell_volume       543.19869
_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 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.75048 0.75564 0.50516 1.00000
  Bi2 Bi 0.75048 0.24531 0.99484 1.00000
  Bi3 Bi 0.24952 0.75469 0.00516 1.00000
  Bi4 Bi 0.24952 0.24436 0.49484 1.00000
  Bi5 Bi 0.24708 0.24741 0.99967 1.00000
  Bi6 Bi 0.74774 0.24741 0.50033 1.00000
  Bi7 Bi 0.25226 0.75259 0.49967 1.00000
  Bi8 Bi 0.75292 0.75259 0.00033 1.00000
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