Navigation

HEAS Data Platform · Materials Science Database

Np3(UC2)2

Alexandria ALEX

Alex-ID: agm005675367 · Space group: C2/c (#15)

Basic Information

Formula
Np3(UC2)2
Alex-ID
agm005675367
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
273.62
ų
Cell a
8.8209
Å
Cell b
6.3140
Å
Cell c
6.2109
Å
α angle
120.55
°
β angle
109.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(UC2)2
Np
6.00 · 33.3%
U
4.00 · 22.2%
C
8.00 · 44.4%

Energy & Stability

Energy above hull
0.4418
eV/atom
Formation energy
0.2483
eV/atom
Corrected total energy
-192.1186
eV
Raw total energy
-192.1186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
28.7165
Total magnetisation
8.0821
μB

Additional Information

Prototype ID

A2B3C4_762_spg15

Decomposition

UC2 Np2UC2

Computed at

2023-06-27 00:24:21.532219

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: agm005675367).

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 agm005675367
data_agm005675367
_cell_length_a     8.82090
_cell_length_b     6.31396
_cell_length_c     6.21091
_cell_angle_alpha  120.55039
_cell_angle_beta   109.90870
_cell_angle_gamma  90.00000
_cell_volume       273.61925
_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 0.10358 0.79435 0.84148 1.00000
  Np2 Np 0.39642 0.95287 0.15852 1.00000
  Np3 Np 0.89642 0.20565 0.15852 1.00000
  Np4 Np 0.60358 0.04713 0.84148 1.00000
  Np5 Np 0.75000 0.52690 1.00000 1.00000
  Np6 Np 0.25000 0.47310 0.00000 1.00000
  U1 U 0.65241 0.60805 0.52998 1.00000
  U2 U 0.84759 0.07807 0.47002 1.00000
  U3 U 0.34759 0.39195 0.47002 1.00000
  U4 U 0.15241 0.92193 0.52998 1.00000
  C1 C 0.54356 0.72376 0.91951 1.00000
  C2 C 0.95644 0.80425 0.08049 1.00000
  C3 C 0.45644 0.27624 0.08049 1.00000
  C4 C 0.04356 0.19575 0.91951 1.00000
  C5 C 0.88375 0.67689 0.45468 1.00000
  C6 C 0.61625 0.22220 0.54532 1.00000
  C7 C 0.11625 0.32311 0.54532 1.00000
  C8 C 0.38375 0.77780 0.45468 1.00000
Get direct link