Navigation

HEAS Data Platform · Materials Science Database

U2In3NiSe6

Alexandria ALEX

Alex-ID: agm004636005 · Space group: C2/m (#12)

Basic Information

Formula
U2In3NiSe6
Alex-ID
agm004636005
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.53
ų
Cell a
6.7617
Å
Cell b
6.7617
Å
Cell c
8.2783
Å
α angle
98.48
°
β angle
98.48
°
γ angle
118.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2In3NiSe6
U
2.00 · 16.7%
In
3.00 · 25.0%
Ni
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.5910
eV/atom
Corrected total energy
-64.7047
eV
Raw total energy
-64.7047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
16.7424
Total magnetisation
5.2639
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

USe2 InNi InSe

Computed at

2022-06-28 06:14:17.504631

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: agm004636005).

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 agm004636005
data_agm004636005
_cell_length_a     6.76167
_cell_length_b     6.76167
_cell_length_c     8.27826
_cell_angle_alpha  98.47714
_cell_angle_beta   98.47714
_cell_angle_gamma  118.77930
_cell_volume       317.52733
_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 0.33820 0.66180 0.00000 1.00000
  U2 U 0.66180 0.33820 0.00000 1.00000
  In1 In 0.18075 0.81925 0.50000 1.00000
  In2 In 0.81925 0.18075 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93602 0.62906 0.80797 1.00000
  Se2 Se 0.74325 0.74325 0.22753 1.00000
  Se3 Se 0.06398 0.37094 0.19203 1.00000
  Se4 Se 0.62906 0.93602 0.80797 1.00000
  Se5 Se 0.25675 0.25675 0.77247 1.00000
  Se6 Se 0.37094 0.06398 0.19203 1.00000
Get direct link