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NaNd2US6

Alexandria ALEX

Alex-ID: agm004959643 · Space group: R3 (#146)

Basic Information

Formula
NaNd2US6
Alex-ID
agm004959643
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
271.07
ų
Cell a
7.0801
Å
Cell b
7.0805
Å
Cell c
7.4629
Å
α angle
61.68
°
β angle
61.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd2US6
Na
1.00 · 10.0%
Nd
2.00 · 20.0%
U
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-2.0413
eV/atom
Corrected total energy
-67.3294
eV
Raw total energy
-63.3487
eV

Electronic Structure

Indirect band gap
0.5363
eV
Direct band gap
0.5388
eV
DOS at Fermi level
-0.0645
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Nd10S19 Nd2US5 Na3US4 US3

Computed at

2022-07-27 09:58:52.245455

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: agm004959643).

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 agm004959643
data_agm004959643
_cell_length_a     7.08009
_cell_length_b     7.08050
_cell_length_c     7.46293
_cell_angle_alpha  61.68099
_cell_angle_beta   61.68077
_cell_angle_gamma  60.00187
_cell_volume       271.07046
_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
  Na1 Na 0.80759 0.80762 0.57740 1.00000
  Nd1 Nd 0.52550 0.52551 0.42344 1.00000
  Nd2 Nd 0.01366 0.01363 0.95903 1.00000
  U1 U 0.32383 0.32385 0.02847 1.00000
  S1 S 0.58466 0.21449 0.24894 1.00000
  S2 S 0.21452 0.95188 0.24892 1.00000
  S3 S 0.95189 0.58466 0.24893 1.00000
  S4 S 0.40572 0.70132 0.76002 1.00000
  S5 S 0.70132 0.13297 0.76002 1.00000
  S6 S 0.13291 0.40569 0.76004 1.00000
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