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Np4U2Tc3

Alexandria ALEX

Alex-ID: agm005659981 · Space group: C2/m (#12)

Basic Information

Formula
Np4U2Tc3
Alex-ID
agm005659981
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.59
ų
Cell a
4.5269
Å
Cell b
5.3806
Å
Cell c
7.5417
Å
α angle
79.98
°
β angle
72.35
°
γ angle
65.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4U2Tc3
Np
4.00 · 44.4%
U
2.00 · 22.2%
Tc
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.0261
eV/atom
Corrected total energy
-105.6725
eV
Raw total energy
-105.6725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_547_spg12

Decomposition

NpU3Tc2 Np Tc

Computed at

2023-06-29 05:59:11.191059

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: agm005659981).

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 agm005659981
data_agm005659981
_cell_length_a     4.52687
_cell_length_b     5.38056
_cell_length_c     7.54175
_cell_angle_alpha  79.97723
_cell_angle_beta   72.35456
_cell_angle_gamma  65.13394
_cell_volume       158.59322
_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
  Np1 Np 0.21394 0.45789 0.11279 1.00000
  Np2 Np 0.78606 0.54211 0.88721 1.00000
  Np3 Np 0.06658 0.26834 0.60123 1.00000
  Np4 Np 0.93342 0.73166 0.39877 1.00000
  U1 U 0.41697 0.91914 0.24529 1.00000
  U2 U 0.58303 0.08086 0.75471 1.00000
  Tc1 Tc 0.33024 0.68322 0.65770 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.66976 0.31678 0.34230 1.00000
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