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Ba2PaAuS5

Alexandria ALEX

Alex-ID: agm005159000 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2PaAuS5
Alex-ID
agm005159000
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
489.49
ų
Cell a
4.1828
Å
Cell b
9.3513
Å
Cell c
12.8397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PaAuS5
Ba
4.00 · 22.2%
Pa
2.00 · 11.1%
Au
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-1.9370
eV/atom
Corrected total energy
-109.3836
eV
Raw total energy
-102.7490
eV

Electronic Structure

Indirect band gap
0.4381
eV
Direct band gap
0.6653
eV
DOS at Fermi level
-0.3126
Total magnetisation
0.1534
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

BaS2 Ba5(PaS4)3 Au2S BaS

Computed at

2023-01-19 13:52:59.531422

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: agm005159000).

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 agm005159000
data_agm005159000
_cell_length_a     4.18279
_cell_length_b     9.35128
_cell_length_c     12.83965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.92338
_cell_volume       489.49427
_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 0.88180 0.76360 0.82075 1.00000
  Ba2 Ba 0.10954 0.21908 0.68992 1.00000
  Ba3 Ba 0.11820 0.23640 0.32075 1.00000
  Ba4 Ba 0.89046 0.78092 0.18992 1.00000
  Pa1 Pa 0.79880 0.59759 0.51564 1.00000
  Pa2 Pa 0.20120 0.40241 0.01564 1.00000
  Au1 Au 0.56090 0.12181 0.93866 1.00000
  Au2 Au 0.43910 0.87819 0.43866 1.00000
  S1 S 0.34453 0.68906 0.00918 1.00000
  S2 S 0.70361 0.40722 0.87756 1.00000
  S3 S 0.49912 0.99824 0.77026 1.00000
  S4 S 0.29015 0.58031 0.65252 1.00000
  S5 S 0.93827 0.87655 0.54949 1.00000
  S6 S 0.65547 0.31094 0.50918 1.00000
  S7 S 0.29639 0.59278 0.37756 1.00000
  S8 S 0.50088 0.00176 0.27026 1.00000
  S9 S 0.70985 0.41969 0.15252 1.00000
  S10 S 0.06173 0.12345 0.04949 1.00000
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