Navigation

HEAS Data Platform · Materials Science Database

U3TaS6

Alexandria ALEX

Alex-ID: agm003572220 · Space group: P2_1/m (#11)

Basic Information

Formula
U3TaS6
Alex-ID
agm003572220
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
493.85
ų
Cell a
3.8660
Å
Cell b
11.3142
Å
Cell c
12.0917
Å
α angle
110.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3TaS6
U
6.00 · 30.0%
Ta
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2106
eV/atom
Formation energy
-1.5584
eV/atom
Corrected total energy
-172.1312
eV
Raw total energy
-164.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
32.5241
Total magnetisation
6.4648
μB

Additional Information

Prototype ID

AB3C6_756_spg11

Decomposition

Ta5S8 U2S3 Ta3S2

Computed at

2022-04-02 14:43:42.833583

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: agm003572220).

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 agm003572220
data_agm003572220
_cell_length_a     3.86598
_cell_length_b     11.31424
_cell_length_c     12.09172
_cell_angle_alpha  110.97600
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.84949
_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 0.75000 0.49738 0.84146 1.00000
  U2 U 0.25000 0.50262 0.15854 1.00000
  U3 U 0.75000 0.65915 0.48513 1.00000
  U4 U 0.25000 0.34085 0.51487 1.00000
  U5 U 0.75000 0.13757 0.02709 1.00000
  U6 U 0.25000 0.86243 0.97291 1.00000
  Ta1 Ta 0.75000 0.90891 0.76444 1.00000
  Ta2 Ta 0.25000 0.09109 0.23556 1.00000
  S1 S 0.75000 0.50663 0.61575 1.00000
  S2 S 0.25000 0.49337 0.38425 1.00000
  S3 S 0.75000 0.95625 0.13945 1.00000
  S4 S 0.25000 0.04375 0.86055 1.00000
  S5 S 0.75000 0.36950 0.99747 1.00000
  S6 S 0.25000 0.63050 0.00253 1.00000
  S7 S 0.75000 0.67379 0.26907 1.00000
  S8 S 0.25000 0.32621 0.73093 1.00000
  S9 S 0.75000 0.17227 0.39102 1.00000
  S10 S 0.25000 0.82773 0.60898 1.00000
  S11 S 0.75000 0.73589 0.82691 1.00000
  S12 S 0.25000 0.26411 0.17309 1.00000
Get direct link