Navigation

HEAS Data Platform · Materials Science Database

Np2UMnS6

Alexandria ALEX

Alex-ID: agm004959934 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Np2UMnS6
Alex-ID
agm004959934
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
238.94
ų
Cell a
6.7676
Å
Cell b
6.7676
Å
Cell c
7.1802
Å
α angle
61.88
°
β angle
61.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2UMnS6
Np
2.00 · 20.0%
U
1.00 · 10.0%
Mn
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-1.5500
eV/atom
Corrected total energy
-86.6037
eV
Raw total energy
-82.6229
eV

Electronic Structure

Indirect band gap
0.0080
eV
Direct band gap
0.0283
eV
DOS at Fermi level
21.5312
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Np2US5 MnS

Computed at

2022-08-03 01:52:54.534923

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: agm004959934).

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 agm004959934
data_agm004959934
_cell_length_a     6.76761
_cell_length_b     6.76756
_cell_length_c     7.18022
_cell_angle_alpha  61.88381
_cell_angle_beta   61.88350
_cell_angle_gamma  59.99879
_cell_volume       238.93567
_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 0.51583 0.51582 0.45254 1.00000
  Np2 Np 0.01730 0.01731 0.94809 1.00000
  U1 U 0.82111 0.82111 0.53667 1.00000
  Mn1 Mn 0.32157 0.32157 0.03527 1.00000
  S1 S 0.59419 0.21100 0.25386 1.00000
  S2 S 0.21099 0.94096 0.25385 1.00000
  S3 S 0.94096 0.59420 0.25385 1.00000
  S4 S 0.43394 0.70013 0.76036 1.00000
  S5 S 0.70014 0.10555 0.76037 1.00000
  S6 S 0.10557 0.43395 0.76035 1.00000
Get direct link