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ThNp(US4)2

Alexandria ALEX

Alex-ID: agm063677526 · Space group: Pmmm (#47)

Basic Information

Formula
ThNp(US4)2
Alex-ID
agm063677526
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
275.72
ų
Cell a
4.5972
Å
Cell b
6.5165
Å
Cell c
9.2037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNp(US4)2
Th
1.00 · 8.3%
Np
1.00 · 8.3%
U
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.9580
eV/atom
Corrected total energy
-99.4549
eV
Raw total energy
-94.1472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.9281
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABC2D8_1400_spg2

Decomposition

NpUS4 US2 ThS2

Computed at

2024-10-09 15:11:28.083543

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: agm063677526).

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 agm063677526
data_agm063677526
_cell_length_a     4.59725
_cell_length_b     6.51650
_cell_length_c     9.20366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.72299
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.24348 1.00000
  U2 U 0.00000 0.00000 0.75652 1.00000
  S1 S 0.50000 0.24451 0.75430 1.00000
  S2 S 0.00000 0.24058 0.50000 1.00000
  S3 S 0.50000 0.75549 0.75430 1.00000
  S4 S 0.50000 0.75549 0.24570 1.00000
  S5 S 0.00000 0.75942 0.50000 1.00000
  S6 S 0.50000 0.24451 0.24570 1.00000
  S7 S 0.00000 0.24931 0.00000 1.00000
  S8 S 0.00000 0.75069 0.00000 1.00000
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