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NdTh2NpSb4

Alexandria ALEX

Alex-ID: agm047117002 · Space group: I-4m2 (#119)

Basic Information

Formula
NdTh2NpSb4
Alex-ID
agm047117002
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
256.12
ų
Cell a
7.7776
Å
Cell b
7.7776
Å
Cell c
7.7776
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh2NpSb4
Nd
1.00 · 12.5%
Th
2.00 · 25.0%
Np
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.8126
eV/atom
Corrected total energy
-55.5481
eV
Raw total energy
-55.5481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
15.2966
Total magnetisation
4.4884
μB

Additional Information

Prototype ID

ABC2D4_906_spg1

Decomposition

Nd3ThSb4 Th3Sb4 Np2Sb Np

Computed at

2025-02-28 16:14:13

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: agm047117002).

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 agm047117002
data_agm047117002
_cell_length_a     7.77757
_cell_length_b     7.77757
_cell_length_c     7.77757
_cell_angle_alpha  131.80591
_cell_angle_beta   131.80591
_cell_angle_gamma  70.53574
_cell_volume       256.12475
_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
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.25000 0.75000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.24781 0.24781 0.00000 1.00000
  Sb2 Sb 0.75219 0.75219 0.00000 1.00000
  Sb3 Sb 0.00034 0.50034 0.50000 1.00000
  Sb4 Sb 0.49966 0.99966 0.50000 1.00000
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