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Np5UAs6

Alexandria ALEX

Alex-ID: agm035461111 · Space group: C2/m (#12)

Basic Information

Formula
Np5UAs6
Alex-ID
agm035461111
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.98
ų
Cell a
9.1920
Å
Cell b
9.1920
Å
Cell c
8.2623
Å
α angle
76.16
°
β angle
103.84
°
γ angle
154.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5UAs6
Np
5.00 · 41.7%
U
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.6593
eV/atom
Corrected total energy
-111.8004
eV
Raw total energy
-111.8003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
51.3647
Total magnetisation
-6.1320
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

NpUAs U3As4 NpAs

Computed at

2025-01-30 19:24:07

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: agm035461111).

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 agm035461111
data_agm035461111
_cell_length_a     9.19202
_cell_length_b     9.19202
_cell_length_c     8.26228
_cell_angle_alpha  76.15916
_cell_angle_beta   103.84084
_cell_angle_gamma  154.44149
_cell_volume       291.98360
_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 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.16814 0.83186 0.33433 1.00000
  Np3 Np 0.83186 0.16814 0.66567 1.00000
  Np4 Np 0.16578 0.83422 0.83336 1.00000
  Np5 Np 0.83422 0.16578 0.16664 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  As1 As 0.66554 0.33446 0.58257 1.00000
  As2 As 0.33305 0.66695 0.91589 1.00000
  As3 As 0.33446 0.66554 0.41743 1.00000
  As4 As 0.00094 0.99906 0.25177 1.00000
  As5 As 0.99906 0.00094 0.74823 1.00000
  As6 As 0.66695 0.33305 0.08411 1.00000
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