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Ba2UCrS6

Alexandria ALEX

Alex-ID: agm016715775 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2UCrS6
Alex-ID
agm016715775
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
486.82
ų
Cell a
7.0393
Å
Cell b
6.9847
Å
Cell c
12.1329
Å
α angle
90.00
°
β angle
125.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UCrS6
Ba
4.00 · 20.0%
U
2.00 · 10.0%
Cr
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.9122
eV/atom
Corrected total energy
-137.2876
eV
Raw total energy
-129.3261
eV

Electronic Structure

Indirect band gap
0.2783
eV
Direct band gap
0.2839
eV
DOS at Fermi level
5.9692
Total magnetisation
8.0024
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ba5(US4)3 Ba4UCr2S9 Ba(Cr5S8)2 CrS2

Computed at

2025-01-25 07:26:30

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: agm016715775).

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 agm016715775
data_agm016715775
_cell_length_a     7.03934
_cell_length_b     6.98473
_cell_length_c     12.13290
_cell_angle_alpha  90.00000
_cell_angle_beta   125.30769
_cell_angle_gamma  90.00000
_cell_volume       486.82030
_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 0.24427 0.52328 0.74847 1.00000
  Ba2 Ba 0.24427 0.97672 0.24847 1.00000
  Ba3 Ba 0.75573 0.47672 0.25153 1.00000
  Ba4 Ba 0.75573 0.02328 0.75153 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  S1 S 0.19341 0.76318 0.97543 1.00000
  S2 S 0.19341 0.73682 0.47543 1.00000
  S3 S 0.80659 0.23682 0.02457 1.00000
  S4 S 0.80659 0.26318 0.52457 1.00000
  S5 S 0.76254 0.78208 0.52482 1.00000
  S6 S 0.76254 0.71792 0.02482 1.00000
  S7 S 0.23746 0.21792 0.47518 1.00000
  S8 S 0.23746 0.28208 0.97518 1.00000
  S9 S 0.28807 0.00013 0.74025 1.00000
  S10 S 0.28807 0.49987 0.24025 1.00000
  S11 S 0.71193 0.99987 0.25975 1.00000
  S12 S 0.71193 0.50013 0.75975 1.00000
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