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Np(U3C4)2

Alexandria ALEX

Alex-ID: agm072147707 · Space group: P-1 (#2)

Basic Information

Formula
Np(U3C4)2
Alex-ID
agm072147707
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.23
ų
Cell a
5.9493
Å
Cell b
6.1561
Å
Cell c
6.3009
Å
α angle
101.69
°
β angle
99.53
°
γ angle
100.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(U3C4)2
Np
1.00 · 6.7%
U
6.00 · 40.0%
C
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.0610
eV/atom
Corrected total energy
-155.3764
eV
Raw total energy
-155.3764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
22.6461
Total magnetisation
5.5779
μB

Additional Information

Prototype ID

AB6C8_172_spg166

Decomposition

UC2 UC Np2UC2

Computed at

2024-10-05 13:51:20.407770

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: agm072147707).

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 agm072147707
data_agm072147707
_cell_length_a     5.94932
_cell_length_b     6.15607
_cell_length_c     6.30093
_cell_angle_alpha  101.69058
_cell_angle_beta   99.52900
_cell_angle_gamma  100.49385
_cell_volume       217.23417
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.84721 0.71531 0.42796 1.00000
  U2 U 0.76213 0.43384 0.89689 1.00000
  U3 U 0.44135 0.85967 0.71375 1.00000
  U4 U 0.15279 0.28469 0.57204 1.00000
  U5 U 0.23787 0.56616 0.10311 1.00000
  U6 U 0.55865 0.14033 0.28625 1.00000
  C1 C 0.56025 0.48258 0.59574 1.00000
  C2 C 0.43975 0.51742 0.40426 1.00000
  C3 C 0.08679 0.65412 0.74934 1.00000
  C4 C 0.62454 0.78590 0.08271 1.00000
  C5 C 0.78635 0.07161 0.62662 1.00000
  C6 C 0.91321 0.34588 0.25066 1.00000
  C7 C 0.37546 0.21410 0.91729 1.00000
  C8 C 0.21365 0.92839 0.37338 1.00000
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