Navigation

HEAS Data Platform · Materials Science Database

UNiSe2

Alexandria ALEX

Alex-ID: agm005709230 · Space group: P2/m (#10)

Basic Information

Formula
UNiSe2
Alex-ID
agm005709230
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
175.06
ų
Cell a
4.0257
Å
Cell b
6.3656
Å
Cell c
6.8437
Å
α angle
86.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNiSe2
U
2.00 · 25.0%
Ni
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.8188
eV/atom
Corrected total energy
-54.6569
eV
Raw total energy
-54.6569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.6459
Total magnetisation
3.9863
μB

Additional Information

Prototype ID

ABC2_175_spg10

Decomposition

U8NiSe17 U7Se12 Ni

Computed at

2023-07-13 02:09:09.235132

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: agm005709230).

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 agm005709230
data_agm005709230
_cell_length_a     4.02565
_cell_length_b     6.36563
_cell_length_c     6.84371
_cell_angle_alpha  86.54052
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.05618
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.65391 0.84834 1.00000
  Ni2 Ni 0.50000 0.34609 0.15166 1.00000
  Se1 Se 0.00000 0.26543 0.32117 1.00000
  Se2 Se 0.50000 0.27021 0.81677 1.00000
  Se3 Se 0.50000 0.72979 0.18323 1.00000
  Se4 Se 0.00000 0.73457 0.67883 1.00000
Get direct link