Navigation

HEAS Data Platform · Materials Science Database

U2TaSe6

Alexandria ALEX

Alex-ID: agm005756563 · Space group: C2/m (#12)

Basic Information

Formula
U2TaSe6
Alex-ID
agm005756563
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.29
ų
Cell a
3.8746
Å
Cell b
7.7975
Å
Cell c
9.6720
Å
α angle
107.98
°
β angle
90.00
°
γ angle
104.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TaSe6
U
2.00 · 22.2%
Ta
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.9674
eV/atom
Corrected total energy
-64.0793
eV
Raw total energy
-64.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
8.4724
Total magnetisation
4.7797
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

TaSe2 USe2

Computed at

2023-07-09 13:24:04.796935

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: agm005756563).

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 agm005756563
data_agm005756563
_cell_length_a     3.87457
_cell_length_b     7.79747
_cell_length_c     9.67202
_cell_angle_alpha  107.98199
_cell_angle_beta   89.99989
_cell_angle_gamma  104.38587
_cell_volume       268.28696
_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 0.66151 0.32306 0.82191 1.00000
  U2 U 0.33846 0.67697 0.17809 1.00000
  Ta1 Ta 0.00000 1.00000 0.50000 1.00000
  Se1 Se 0.30355 0.60712 0.87238 1.00000
  Se2 Se 0.69644 0.39290 0.12762 1.00000
  Se3 Se 0.97954 0.95911 0.22163 1.00000
  Se4 Se 0.62492 0.24984 0.51990 1.00000
  Se5 Se 0.02044 0.04090 0.77838 1.00000
  Se6 Se 0.37508 0.75017 0.48010 1.00000
Get direct link