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Ba2UGeS5

Alexandria ALEX

Alex-ID: agm005149469 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2UGeS5
Alex-ID
agm005149469
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
507.12
ų
Cell a
4.2593
Å
Cell b
9.2279
Å
Cell c
13.2602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UGeS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-1.7897
eV/atom
Corrected total energy
-112.9908
eV
Raw total energy
-106.3562
eV

Electronic Structure

Indirect band gap
0.0820
eV
Direct band gap
0.1215
eV
DOS at Fermi level
7.7617
Total magnetisation
3.9997
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

BaU2S5 Ba2GeS4 Ba5(US4)3 Ge

Computed at

2023-01-19 13:53:44.918692

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: agm005149469).

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 agm005149469
data_agm005149469
_cell_length_a     4.25934
_cell_length_b     9.22795
_cell_length_c     13.26023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.34327
_cell_volume       507.12274
_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 0.86780 0.73561 0.80613 1.00000
  Ba2 Ba 0.09986 0.19973 0.67358 1.00000
  Ba3 Ba 0.13220 0.26439 0.30613 1.00000
  Ba4 Ba 0.90014 0.80027 0.17358 1.00000
  U1 U 0.78876 0.57753 0.52282 1.00000
  U2 U 0.21124 0.42247 0.02282 1.00000
  Ge1 Ge 0.54468 0.08936 0.94826 1.00000
  Ge2 Ge 0.45532 0.91064 0.44826 1.00000
  S1 S 0.35721 0.71442 0.99400 1.00000
  S2 S 0.67867 0.35733 0.89212 1.00000
  S3 S 0.49550 0.99101 0.77081 1.00000
  S4 S 0.27605 0.55211 0.65588 1.00000
  S5 S 0.93171 0.86342 0.56036 1.00000
  S6 S 0.64279 0.28558 0.49400 1.00000
  S7 S 0.32133 0.64267 0.39212 1.00000
  S8 S 0.50450 0.00899 0.27081 1.00000
  S9 S 0.72395 0.44789 0.15588 1.00000
  S10 S 0.06829 0.13658 0.06036 1.00000
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