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LaTh2NpBi4

Alexandria ALEX

Alex-ID: agm018769115 · Space group: I4/mmm (#139)

Basic Information

Formula
LaTh2NpBi4
Alex-ID
agm018769115
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
276.45
ų
Cell a
7.9755
Å
Cell b
7.9755
Å
Cell c
7.9755
Å
α angle
131.77
°
β angle
131.77
°
γ angle
70.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh2NpBi4
La
1.00 · 12.5%
Th
2.00 · 25.0%
Np
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.5266
eV/atom
Corrected total energy
-52.4494
eV
Raw total energy
-52.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
15.7663
Total magnetisation
4.5184
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

La5ThBi6 Th3Bi4 Np Np2Bi

Computed at

2025-07-01 23:30:58

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: agm018769115).

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 agm018769115
data_agm018769115
_cell_length_a     7.97553
_cell_length_b     7.97553
_cell_length_c     7.97553
_cell_angle_alpha  131.77251
_cell_angle_beta   131.77251
_cell_angle_gamma  70.58856
_cell_volume       276.45321
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 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 0.24655 0.24655 0.00000 1.00000
  Bi4 Bi 0.75345 0.75345 0.00000 1.00000
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