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Ba2GdPaS6

Alexandria ALEX

Alex-ID: agm082452306 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2GdPaS6
Alex-ID
agm082452306
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
569.93
ų
Cell a
7.2590
Å
Cell b
7.5360
Å
Cell c
12.6965
Å
α angle
90.00
°
β angle
124.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2GdPaS6
Ba
4.00 · 20.0%
Gd
2.00 · 10.0%
Pa
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3896
eV/atom
Corrected total energy
-152.1713
eV
Raw total energy
-144.2098
eV

Electronic Structure

Indirect band gap
1.9214
eV
Direct band gap
1.9364
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9006
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Ba2GdPaS6

Computed at

2025-02-26 04:37:47

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: agm082452306).

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 agm082452306
data_agm082452306
_cell_length_a     7.25903
_cell_length_b     7.53604
_cell_length_c     12.69645
_cell_angle_alpha  90.00000
_cell_angle_beta   124.85734
_cell_angle_gamma  90.00000
_cell_volume       569.93306
_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 0.73193 0.56163 0.24939 1.00000
  Ba2 Ba 0.26807 0.43837 0.75061 1.00000
  Ba3 Ba 0.26807 0.06163 0.25061 1.00000
  Ba4 Ba 0.73193 0.93837 0.74939 1.00000
  Gd1 Gd 0.50000 0.00000 0.00000 1.00000
  Gd2 Gd 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24510 0.71032 0.54735 1.00000
  S2 S 0.75490 0.28968 0.45265 1.00000
  S3 S 0.75490 0.21032 0.95265 1.00000
  S4 S 0.24510 0.78968 0.04735 1.00000
  S5 S 0.84267 0.52212 0.75510 1.00000
  S6 S 0.15733 0.47788 0.24490 1.00000
  S7 S 0.15733 0.02212 0.74490 1.00000
  S8 S 0.84267 0.97788 0.25510 1.00000
  S9 S 0.33701 0.30054 0.04543 1.00000
  S10 S 0.66299 0.69946 0.95457 1.00000
  S11 S 0.66299 0.80054 0.45457 1.00000
  S12 S 0.33701 0.19946 0.54543 1.00000
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