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U(NbSe2)4

Alexandria ALEX

Alex-ID: agm003671379 · Space group: F-43m (#216)

Basic Information

Formula
U(NbSe2)4
Alex-ID
agm003671379
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
317.87
ų
Cell a
7.6605
Å
Cell b
7.6605
Å
Cell c
7.6605
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(NbSe2)4
U
1.00 · 7.7%
Nb
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1811
eV/atom
Formation energy
-0.7530
eV/atom
Corrected total energy
-89.2804
eV
Raw total energy
-89.2803
eV

Electronic Structure

Indirect band gap
0.0050
eV
Direct band gap
0.0227
eV
DOS at Fermi level
17.6988
Total magnetisation
3.9882
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

Nb7Se12 Nb3Se4 USe2

Computed at

2022-04-21 08:19:17.631150

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: agm003671379).

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 agm003671379
data_agm003671379
_cell_length_a     7.66046
_cell_length_b     7.66046
_cell_length_c     7.66046
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       317.87053
_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
  U1 U 0.75000 0.75000 0.75000 1.00000
  Nb1 Nb 0.94708 0.35097 0.35097 1.00000
  Nb2 Nb 0.35097 0.94708 0.35097 1.00000
  Nb3 Nb 0.35097 0.35097 0.94708 1.00000
  Nb4 Nb 0.35097 0.35097 0.35097 1.00000
  Se1 Se 0.64686 0.11771 0.11771 1.00000
  Se2 Se 0.11771 0.64686 0.11771 1.00000
  Se3 Se 0.11771 0.11771 0.64686 1.00000
  Se4 Se 0.11771 0.11771 0.11771 1.00000
  Se5 Se 0.18283 0.60572 0.60572 1.00000
  Se6 Se 0.60572 0.18283 0.60572 1.00000
  Se7 Se 0.60572 0.60572 0.18283 1.00000
  Se8 Se 0.60572 0.60572 0.60572 1.00000
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