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Ba2URuS6

Alexandria ALEX

Alex-ID: agm017452045 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2URuS6
Alex-ID
agm017452045
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
250.64
ų
Cell a
6.9783
Å
Cell b
6.9783
Å
Cell c
5.9432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2URuS6
Ba
2.00 · 20.0%
U
1.00 · 10.0%
Ru
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-1.8196
eV/atom
Corrected total energy
-67.3701
eV
Raw total energy
-63.3894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.5523
Total magnetisation
-0.0369
μB

Additional Information

Prototype ID

ABC2D6_0_spg164

Decomposition

Ba5(US4)3 BaS Ru RuS2

Computed at

2025-02-06 17:25:31

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: agm017452045).

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 agm017452045
data_agm017452045
_cell_length_a     6.97826
_cell_length_b     6.97826
_cell_length_c     5.94323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       250.63840
_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
  Ba1 Ba 0.33333 0.66667 0.28948 1.00000
  Ba2 Ba 0.66667 0.33333 0.71052 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  S1 S 0.16749 0.83251 0.73077 1.00000
  S2 S 0.16749 0.33497 0.73077 1.00000
  S3 S 0.66503 0.83251 0.73077 1.00000
  S4 S 0.83251 0.66503 0.26923 1.00000
  S5 S 0.33497 0.16749 0.26923 1.00000
  S6 S 0.83251 0.16749 0.26923 1.00000
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