Navigation

HEAS Data Platform · Materials Science Database

NdTh3Bi4

Alexandria ALEX

Alex-ID: agm017281374 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdTh3Bi4
Alex-ID
agm017281374
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
275.25
ų
Cell a
7.9678
Å
Cell b
7.9678
Å
Cell c
7.9678
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh3Bi4
Nd
1.00 · 12.5%
Th
3.00 · 37.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.6608
eV/atom
Corrected total energy
-47.8497
eV
Raw total energy
-47.8497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8696
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_1223_spg121

Decomposition

NdTh3Bi4

Computed at

2024-12-31 11:55:26

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: agm017281374).

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 agm017281374
data_agm017281374
_cell_length_a     7.96785
_cell_length_b     7.96785
_cell_length_c     7.96785
_cell_angle_alpha  131.82236
_cell_angle_beta   131.82236
_cell_angle_gamma  70.50973
_cell_volume       275.25334
_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 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.24998 0.24998 0.00000 1.00000
  Bi4 Bi 0.75002 0.75002 0.00000 1.00000
Get direct link