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BaU2CuS5

Alexandria ALEX

Alex-ID: agm005176509 · Space group: I4/mcm (#140)

Basic Information

Formula
BaU2CuS5
Alex-ID
agm005176509
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
390.09
ų
Cell a
7.5565
Å
Cell b
7.5565
Å
Cell c
8.6730
Å
α angle
115.83
°
β angle
115.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaU2CuS5
Ba
2.00 · 11.1%
U
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.7724
eV/atom
Corrected total energy
-130.4960
eV
Raw total energy
-123.8614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
19.7999
Total magnetisation
9.9963
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

BaU2S5 Cu

Computed at

2023-01-19 13:53:21.639067

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: agm005176509).

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 agm005176509
data_agm005176509
_cell_length_a     7.55652
_cell_length_b     7.55652
_cell_length_c     8.67300
_cell_angle_alpha  115.82571
_cell_angle_beta   115.82571
_cell_angle_gamma  90.00000
_cell_volume       390.09005
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  U1 U 0.15680 0.34320 0.00000 1.00000
  U2 U 0.65680 0.15680 0.00000 1.00000
  U3 U 0.34320 0.84320 1.00000 1.00000
  U4 U 0.84320 0.65680 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  S1 S 0.97931 0.47931 0.25980 1.00000
  S2 S 0.71950 0.21950 0.74020 1.00000
  S3 S 0.02069 0.52069 0.74020 1.00000
  S4 S 0.21950 0.02069 0.74020 1.00000
  S5 S 0.52069 0.71950 0.74020 1.00000
  S6 S 0.78050 0.97931 0.25980 1.00000
  S7 S 0.47931 0.28050 0.25980 1.00000
  S8 S 0.28050 0.78050 0.25980 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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