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Ba2UPdS5

Alexandria ALEX

Alex-ID: agm005159449 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2UPdS5
Alex-ID
agm005159449
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
473.84
ų
Cell a
4.0726
Å
Cell b
9.2198
Å
Cell c
12.9391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UPdS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-1.8440
eV/atom
Corrected total energy
-115.1196
eV
Raw total energy
-108.4850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.8318
Total magnetisation
1.3704
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ba5(US4)3 BaPdS2 Pd16S7 PdS

Computed at

2023-01-19 13:53:13.675195

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: agm005159449).

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 agm005159449
data_agm005159449
_cell_length_a     4.07256
_cell_length_b     9.21982
_cell_length_c     12.93914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.75950
_cell_volume       473.84489
_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 0.88227 0.76454 0.82959 1.00000
  Ba2 Ba 0.11660 0.23321 0.69505 1.00000
  Ba3 Ba 0.11773 0.23546 0.32959 1.00000
  Ba4 Ba 0.88340 0.76679 0.19505 1.00000
  U1 U 0.80454 0.60908 0.51759 1.00000
  U2 U 0.19546 0.39092 0.01759 1.00000
  Pd1 Pd 0.56726 0.13452 0.93305 1.00000
  Pd2 Pd 0.43274 0.86548 0.43305 1.00000
  S1 S 0.33937 0.67874 0.01359 1.00000
  S2 S 0.70026 0.40051 0.88115 1.00000
  S3 S 0.50061 0.00122 0.76959 1.00000
  S4 S 0.29849 0.59699 0.65526 1.00000
  S5 S 0.94651 0.89303 0.52910 1.00000
  S6 S 0.66063 0.32126 0.51359 1.00000
  S7 S 0.29974 0.59949 0.38115 1.00000
  S8 S 0.49939 0.99878 0.26959 1.00000
  S9 S 0.70151 0.40301 0.15526 1.00000
  S10 S 0.05349 0.10697 0.02910 1.00000
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