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Ba2UAgS5

Alexandria ALEX

Alex-ID: agm005158475 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2UAgS5
Alex-ID
agm005158475
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
490.20
ų
Cell a
4.1780
Å
Cell b
9.3241
Å
Cell c
12.9117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UAgS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Ag
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-1.8448
eV/atom
Corrected total energy
-110.4516
eV
Raw total energy
-103.8170
eV

Electronic Structure

Indirect band gap
0.0176
eV
Direct band gap
0.0408
eV
DOS at Fermi level
10.0316
Total magnetisation
1.9977
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ba5(US4)3 Ba3US6 Ag2S

Computed at

2023-01-19 13:53:38.446796

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: agm005158475).

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 agm005158475
data_agm005158475
_cell_length_a     4.17795
_cell_length_b     9.32407
_cell_length_c     12.91170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.94650
_cell_volume       490.19575
_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 0.87885 0.75770 0.81431 1.00000
  Ba2 Ba 0.10672 0.21343 0.68887 1.00000
  Ba3 Ba 0.12115 0.24230 0.31431 1.00000
  Ba4 Ba 0.89328 0.78657 0.18887 1.00000
  U1 U 0.79391 0.58783 0.51738 1.00000
  U2 U 0.20609 0.41217 0.01738 1.00000
  Ag1 Ag 0.56247 0.12494 0.94048 1.00000
  Ag2 Ag 0.43753 0.87506 0.44048 1.00000
  S1 S 0.34773 0.69546 0.00586 1.00000
  S2 S 0.70242 0.40484 0.88165 1.00000
  S3 S 0.49801 0.99602 0.77168 1.00000
  S4 S 0.28519 0.57039 0.65127 1.00000
  S5 S 0.93111 0.86222 0.55247 1.00000
  S6 S 0.65227 0.30454 0.50586 1.00000
  S7 S 0.29758 0.59516 0.38165 1.00000
  S8 S 0.50199 0.00398 0.27168 1.00000
  S9 S 0.71481 0.42961 0.15127 1.00000
  S10 S 0.06889 0.13778 0.05247 1.00000
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