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BaZrUS6

Alexandria ALEX

Alex-ID: agm005089366 · Space group: P-31c (#163)

Basic Information

Formula
BaZrUS6
Alex-ID
agm005089366
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
528.92
ų
Cell a
6.7018
Å
Cell b
6.7018
Å
Cell c
13.5979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZrUS6
Ba
2.00 · 11.1%
Zr
2.00 · 11.1%
U
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.9426
eV/atom
Corrected total energy
-128.0137
eV
Raw total energy
-120.0522
eV

Electronic Structure

Indirect band gap
1.1396
eV
Direct band gap
1.1396
eV
DOS at Fermi level
-0.0200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Ba5(US4)3 ZrS2 ZrS3 US2

Computed at

2022-08-10 03:10:07.998504

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: agm005089366).

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 agm005089366
data_agm005089366
_cell_length_a     6.70181
_cell_length_b     6.70181
_cell_length_c     13.59794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       528.91813
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.66667 0.33333 0.25000 1.00000
  Zr2 Zr 0.33333 0.66667 0.75000 1.00000
  U1 U 0.33333 0.66667 0.25000 1.00000
  U2 U 0.66667 0.33333 0.75000 1.00000
  S1 S 0.61536 0.61699 0.14036 1.00000
  S2 S 0.00163 0.38464 0.14036 1.00000
  S3 S 0.38464 0.00163 0.64036 1.00000
  S4 S 0.99837 0.61536 0.85964 1.00000
  S5 S 0.38301 0.38464 0.35964 1.00000
  S6 S 0.00163 0.61699 0.35964 1.00000
  S7 S 0.61699 0.00163 0.85964 1.00000
  S8 S 0.61536 0.99837 0.35964 1.00000
  S9 S 0.99837 0.38301 0.64036 1.00000
  S10 S 0.38301 0.99837 0.14036 1.00000
  S11 S 0.61699 0.61536 0.64036 1.00000
  S12 S 0.38464 0.38301 0.85964 1.00000
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