Navigation

HEAS Data Platform · Materials Science Database

Ba2UCuS4

Alexandria ALEX

Alex-ID: agm004769740 · Space group: Fddd (#70)

Basic Information

Formula
Ba2UCuS4
Alex-ID
agm004769740
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
463.65
ų
Cell a
5.8838
Å
Cell b
7.3687
Å
Cell c
12.0293
Å
α angle
84.40
°
β angle
75.84
°
γ angle
66.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UCuS4
Ba
4.00 · 25.0%
U
2.00 · 12.5%
Cu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3841
eV/atom
Formation energy
-1.5488
eV/atom
Corrected total energy
-96.3880
eV
Raw total energy
-91.0803
eV

Electronic Structure

Indirect band gap
0.0232
eV
Direct band gap
0.0808
eV
DOS at Fermi level
10.5198
Total magnetisation
5.9267
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Ba5(US4)3 U2S3 BaS Cu

Computed at

2023-01-30 15:44:59.813188

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: agm004769740).

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 agm004769740
data_agm004769740
_cell_length_a     5.88382
_cell_length_b     7.36868
_cell_length_c     12.02933
_cell_angle_alpha  84.39671
_cell_angle_beta   75.84408
_cell_angle_gamma  66.46898
_cell_volume       463.65360
_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 0.18055 1.00000 0.63890 1.00000
  Ba2 Ba 0.81945 0.00000 0.36110 1.00000
  Ba3 Ba 0.56945 0.50000 0.86110 1.00000
  Ba4 Ba 0.93055 0.50000 0.13890 1.00000
  U1 U 0.75000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  S1 S 0.33074 0.76928 0.10869 1.00000
  S2 S 0.20872 0.23072 0.89131 1.00000
  S3 S 0.89998 0.76928 0.89131 1.00000
  S4 S 0.56057 0.23072 0.10869 1.00000
  S5 S 0.41926 0.73072 0.39131 1.00000
  S6 S 0.54128 0.26928 0.60869 1.00000
  S7 S 0.85002 0.73072 0.60869 1.00000
  S8 S 0.18943 0.26928 0.39131 1.00000
Get direct link