Navigation

HEAS Data Platform · Materials Science Database

U6InSe8

Alexandria ALEX

Alex-ID: agm003700554 · Space group: R-3 (#148)

Basic Information

Formula
U6InSe8
Alex-ID
agm003700554
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
379.18
ų
Cell a
7.6751
Å
Cell b
7.6751
Å
Cell c
7.6751
Å
α angle
68.85
°
β angle
68.85
°
γ angle
68.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6InSe8
U
6.00 · 40.0%
In
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1953
eV/atom
Formation energy
-0.8648
eV/atom
Corrected total energy
-111.3961
eV
Raw total energy
-111.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
38.6355
Total magnetisation
18.9109
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

U2Se3 U2Se In

Computed at

2022-04-13 16:04:15.885185

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: agm003700554).

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 agm003700554
data_agm003700554
_cell_length_a     7.67512
_cell_length_b     7.67512
_cell_length_c     7.67512
_cell_angle_alpha  68.84837
_cell_angle_beta   68.84837
_cell_angle_gamma  68.84837
_cell_volume       379.17729
_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 0.56735 0.28996 0.93368 1.00000
  U2 U 0.28996 0.93368 0.56735 1.00000
  U3 U 0.93368 0.56735 0.28996 1.00000
  U4 U 0.43265 0.71004 0.06632 1.00000
  U5 U 0.71004 0.06632 0.43265 1.00000
  U6 U 0.06632 0.43265 0.71004 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.66715 0.66715 0.66715 1.00000
  Se2 Se 0.33285 0.33285 0.33285 1.00000
  Se3 Se 0.59964 0.89566 0.20799 1.00000
  Se4 Se 0.89566 0.20799 0.59964 1.00000
  Se5 Se 0.20799 0.59964 0.89566 1.00000
  Se6 Se 0.40036 0.10434 0.79201 1.00000
  Se7 Se 0.10434 0.79201 0.40036 1.00000
  Se8 Se 0.79201 0.40036 0.10434 1.00000
Get direct link