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Ba2UAuS5

Alexandria ALEX

Alex-ID: agm005158995 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2UAuS5
Alex-ID
agm005158995
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
485.07
ų
Cell a
4.1496
Å
Cell b
9.3521
Å
Cell c
12.8187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UAuS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Au
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-1.8176
eV/atom
Corrected total energy
-110.8129
eV
Raw total energy
-104.1783
eV

Electronic Structure

Indirect band gap
0.0093
eV
Direct band gap
0.0187
eV
DOS at Fermi level
11.1422
Total magnetisation
1.9966
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Au2S Ba5(US4)3 Ba3US6

Computed at

2023-01-19 13:53:39.442780

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: agm005158995).

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 agm005158995
data_agm005158995
_cell_length_a     4.14964
_cell_length_b     9.35206
_cell_length_c     12.81869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.81814
_cell_volume       485.06713
_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 0.88071 0.76141 0.82037 1.00000
  Ba2 Ba 0.11230 0.22460 0.69357 1.00000
  Ba3 Ba 0.11929 0.23859 0.32037 1.00000
  Ba4 Ba 0.88770 0.77540 0.19357 1.00000
  U1 U 0.79771 0.59541 0.51732 1.00000
  U2 U 0.20229 0.40459 0.01732 1.00000
  Au1 Au 0.56139 0.12279 0.93493 1.00000
  Au2 Au 0.43861 0.87721 0.43493 1.00000
  S1 S 0.34412 0.68823 0.00999 1.00000
  S2 S 0.70331 0.40661 0.87959 1.00000
  S3 S 0.49870 0.99740 0.76776 1.00000
  S4 S 0.29082 0.58164 0.65355 1.00000
  S5 S 0.93587 0.87173 0.54688 1.00000
  S6 S 0.65588 0.31177 0.50999 1.00000
  S7 S 0.29669 0.59339 0.37959 1.00000
  S8 S 0.50130 0.00260 0.26776 1.00000
  S9 S 0.70918 0.41836 0.15355 1.00000
  S10 S 0.06413 0.12827 0.04688 1.00000
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