Navigation

HEAS Data Platform · Materials Science Database

NdTh2Bi3

Alexandria ALEX

Alex-ID: agm033671908 · Space group: I4/mmm (#139)

Basic Information

Formula
NdTh2Bi3
Alex-ID
agm033671908
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.51
ų
Cell a
10.2884
Å
Cell b
10.2884
Å
Cell c
10.2884
Å
α angle
154.17
°
β angle
154.17
°
γ angle
36.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh2Bi3
Nd
1.00 · 16.7%
Th
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.6981
eV/atom
Corrected total energy
-35.4485
eV
Raw total energy
-35.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0882
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

NdThBi2 NdTh3Bi4

Computed at

2024-12-19 08:52:57

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: agm033671908).

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 agm033671908
data_agm033671908
_cell_length_a     10.28844
_cell_length_b     10.28844
_cell_length_c     10.28844
_cell_angle_alpha  154.16670
_cell_angle_beta   154.16670
_cell_angle_gamma  36.85735
_cell_volume       206.50514
_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 0.66506 0.66506 0.00000 1.00000
  Th2 Th 0.33494 0.33494 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.83310 0.83310 0.00000 1.00000
  Bi3 Bi 0.16690 0.16690 0.00000 1.00000
Get direct link