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Na3Y(USe3)2

Alexandria ALEX

Alex-ID: agm004599733 · Space group: C2/m (#12)

Basic Information

Formula
Na3Y(USe3)2
Alex-ID
agm004599733
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.86
ų
Cell a
7.1753
Å
Cell b
7.1753
Å
Cell c
7.4558
Å
α angle
99.23
°
β angle
99.23
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Y(USe3)2
Na
3.00 · 25.0%
Y
1.00 · 8.3%
U
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.3419
eV/atom
Corrected total energy
-70.0428
eV
Raw total energy
-70.0427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
8.6083
Total magnetisation
6.0108
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2USe3 U2Se3 NaYSe2 U2Se

Computed at

2022-06-28 00:44:15.810795

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: agm004599733).

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 agm004599733
data_agm004599733
_cell_length_a     7.17526
_cell_length_b     7.17526
_cell_length_c     7.45583
_cell_angle_alpha  99.22652
_cell_angle_beta   99.22652
_cell_angle_gamma  120.00442
_cell_volume       314.85878
_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 0.16593 0.83407 0.50000 1.00000
  Na2 Na 0.83407 0.16593 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  U1 U 0.33318 0.66682 0.00000 1.00000
  U2 U 0.66682 0.33318 0.00000 1.00000
  Se1 Se 0.92217 0.58976 0.76664 1.00000
  Se2 Se 0.74511 0.74511 0.23300 1.00000
  Se3 Se 0.07783 0.41024 0.23336 1.00000
  Se4 Se 0.58976 0.92217 0.76664 1.00000
  Se5 Se 0.25489 0.25489 0.76700 1.00000
  Se6 Se 0.41024 0.07783 0.23336 1.00000
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