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U4NiSe8

Alexandria ALEX

Alex-ID: agm097844541 · Space group: P1 (#1)

Basic Information

Formula
U4NiSe8
Alex-ID
agm097844541
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.65
ų
Cell a
4.3394
Å
Cell b
9.0411
Å
Cell c
8.7391
Å
α angle
118.22
°
β angle
93.10
°
γ angle
88.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4NiSe8
U
4.00 · 30.8%
Ni
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.8772
eV/atom
Corrected total energy
-90.2654
eV
Raw total energy
-90.2654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
26.4356
Total magnetisation
4.4281
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

U8NiSe17 U7Se12 Ni

Computed at

2025-06-22 11:01:14

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: agm097844541).

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 agm097844541
data_agm097844541
_cell_length_a     4.33940
_cell_length_b     9.04111
_cell_length_c     8.73908
_cell_angle_alpha  118.22159
_cell_angle_beta   93.10098
_cell_angle_gamma  88.97642
_cell_volume       301.64856
_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 0.84415 0.96760 0.93762 1.00000
  U2 U 0.73456 0.99095 0.47489 1.00000
  U3 U 0.25084 0.49455 0.98246 1.00000
  U4 U 0.26420 0.50810 0.49261 1.00000
  Ni1 Ni 0.47349 0.06370 0.16436 1.00000
  Se1 Se 0.76196 0.26201 0.39099 1.00000
  Se2 Se 0.73588 0.24119 0.85948 1.00000
  Se3 Se 0.74425 0.61171 0.29769 1.00000
  Se4 Se 0.75100 0.60881 0.79664 1.00000
  Se5 Se 0.21589 0.26199 0.12074 1.00000
  Se6 Se 0.24663 0.24609 0.61824 1.00000
  Se7 Se 0.20767 0.86386 0.19411 1.00000
  Se8 Se 0.26948 0.87942 0.67017 1.00000
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