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NdTh4Bi5

Alexandria ALEX

Alex-ID: agm058907924 · Space group: I4/m (#87)

Basic Information

Formula
NdTh4Bi5
Alex-ID
agm058907924
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
343.85
ų
Cell a
7.9683
Å
Cell b
7.9683
Å
Cell c
7.9683
Å
α angle
99.56
°
β angle
99.56
°
γ angle
131.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh4Bi5
Nd
1.00 · 10.0%
Th
4.00 · 40.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.6405
eV/atom
Corrected total energy
-60.2719
eV
Raw total energy
-60.2719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
7.0001
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

NdTh3Bi4 Th2Bi Th3Bi4

Computed at

2025-01-02 17:47:29

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: agm058907924).

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 agm058907924
data_agm058907924
_cell_length_a     7.96831
_cell_length_b     7.96831
_cell_length_c     7.96831
_cell_angle_alpha  99.55716
_cell_angle_beta   99.55716
_cell_angle_gamma  131.90805
_cell_volume       343.85405
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.60079 0.79951 0.40029 1.00000
  Th2 Th 0.20049 0.60079 0.80128 1.00000
  Th3 Th 0.79951 0.39921 0.19872 1.00000
  Th4 Th 0.39921 0.20049 0.59971 1.00000
  Bi1 Bi 0.09970 0.30007 0.39978 1.00000
  Bi2 Bi 0.69993 0.09970 0.79963 1.00000
  Bi3 Bi 0.30007 0.90030 0.20037 1.00000
  Bi4 Bi 0.90030 0.69993 0.60022 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
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