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Nd2ThNpBi4

Alexandria ALEX

Alex-ID: agm012467412 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2ThNpBi4
Alex-ID
agm012467412
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.98
ų
Cell a
7.9408
Å
Cell b
7.9408
Å
Cell c
7.9408
Å
α angle
131.76
°
β angle
131.76
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ThNpBi4
Nd
2.00 · 25.0%
Th
1.00 · 12.5%
Np
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.5975
eV/atom
Corrected total energy
-50.2114
eV
Raw total energy
-50.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.3850
Total magnetisation
4.3670
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Th3Bi4 NdBi ThBi2 Np2Bi

Computed at

2025-02-07 10:27:38

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: agm012467412).

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 agm012467412
data_agm012467412
_cell_length_a     7.94075
_cell_length_b     7.94075
_cell_length_c     7.94075
_cell_angle_alpha  131.75623
_cell_angle_beta   131.75623
_cell_angle_gamma  70.61431
_cell_volume       272.98242
_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 0.75000 0.25000 0.50000 1.00000
  Nd2 Nd 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 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 0.24843 0.24843 0.00000 1.00000
  Bi4 Bi 0.75157 0.75157 0.00000 1.00000
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