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NaNd2USe5

Alexandria ALEX

Alex-ID: agm005178235 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
NaNd2USe5
Alex-ID
agm005178235
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
285.93
ų
Cell a
5.2666
Å
Cell b
7.4144
Å
Cell c
8.6196
Å
α angle
115.47
°
β angle
107.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd2USe5
Na
1.00 · 11.1%
Nd
2.00 · 22.2%
U
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-1.3654
eV/atom
Corrected total energy
-51.8940
eV
Raw total energy
-51.8940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.0371
Total magnetisation
2.6721
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

U2Se3 NaNdSe2 Nd2Se3

Computed at

2023-01-16 12:02:21.652720

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: agm005178235).

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 agm005178235
data_agm005178235
_cell_length_a     5.26656
_cell_length_b     7.41443
_cell_length_c     8.61957
_cell_angle_alpha  115.47343
_cell_angle_beta   107.78824
_cell_angle_gamma  90.00000
_cell_volume       285.93394
_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 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.20197 0.20197 0.40393 1.00000
  Nd2 Nd 0.79803 0.79803 0.59607 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.64971 0.90721 0.29942 1.00000
  Se2 Se 0.35029 0.09279 0.70058 1.00000
  Se3 Se 0.35029 0.60779 0.70058 1.00000
  Se4 Se 0.64971 0.39221 0.29942 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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