Navigation

HEAS Data Platform · Materials Science Database

Ba2UCuS5

Alexandria ALEX

Alex-ID: agm005157828 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2UCuS5
Alex-ID
agm005157828
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
474.17
ų
Cell a
4.1080
Å
Cell b
9.1841
Å
Cell c
12.8947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UCuS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.8829
eV/atom
Corrected total energy
-113.7530
eV
Raw total energy
-107.1184
eV

Electronic Structure

Indirect band gap
0.0039
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.6942
Total magnetisation
1.9851
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ba5(US4)3 Ba2U(CuS3)2 Ba2UCu2S5 Ba3US6

Computed at

2023-01-26 00:31:00.893562

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: agm005157828).

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 agm005157828
data_agm005157828
_cell_length_a     4.10801
_cell_length_b     9.18405
_cell_length_c     12.89474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.92345
_cell_volume       474.17187
_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 0.88257 0.76514 0.82747 1.00000
  Ba2 Ba 0.11385 0.22770 0.69541 1.00000
  Ba3 Ba 0.11743 0.23486 0.32747 1.00000
  Ba4 Ba 0.88615 0.77230 0.19541 1.00000
  U1 U 0.80181 0.60363 0.51917 1.00000
  U2 U 0.19819 0.39637 0.01917 1.00000
  Cu1 Cu 0.57072 0.14144 0.93013 1.00000
  Cu2 Cu 0.42928 0.85856 0.43013 1.00000
  S1 S 0.34253 0.68507 0.01279 1.00000
  S2 S 0.69738 0.39475 0.88155 1.00000
  S3 S 0.50293 0.00586 0.77959 1.00000
  S4 S 0.29722 0.59444 0.65602 1.00000
  S5 S 0.94298 0.88597 0.52185 1.00000
  S6 S 0.65747 0.31493 0.51279 1.00000
  S7 S 0.30262 0.60525 0.38155 1.00000
  S8 S 0.49707 0.99414 0.27959 1.00000
  S9 S 0.70278 0.40556 0.15602 1.00000
  S10 S 0.05702 0.11403 0.02185 1.00000
Get direct link