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Ba2Pr(BS3)2

Alexandria ALEX

Alex-ID: agm004577993 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Pr(BS3)2
Alex-ID
agm004577993
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.79
ų
Cell a
6.5610
Å
Cell b
6.6530
Å
Cell c
8.2909
Å
α angle
115.13
°
β angle
90.00
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pr(BS3)2
Ba
2.00 · 18.2%
Pr
1.00 · 9.1%
B
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-1.6645
eV/atom
Corrected total energy
-65.0589
eV
Raw total energy
-61.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.8844
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Ba7B4S13 Ba(BS2)2 Pr2S3 B

Computed at

2022-06-23 06:01:49.482340

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: agm004577993).

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 agm004577993
data_agm004577993
_cell_length_a     6.56102
_cell_length_b     6.65300
_cell_length_c     8.29093
_cell_angle_alpha  115.13036
_cell_angle_beta   90.00000
_cell_angle_gamma  119.54372
_cell_volume       274.78718
_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 0.70956 0.41913 0.20635 1.00000
  Ba2 Ba 0.29044 0.58087 0.79365 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  B1 B 0.95354 0.90708 0.74497 1.00000
  B2 B 0.04646 0.09292 0.25503 1.00000
  S1 S 0.77319 0.54638 0.63992 1.00000
  S2 S 0.19558 0.90938 0.19260 1.00000
  S3 S 0.28620 0.09062 0.80740 1.00000
  S4 S 0.80442 0.09062 0.80740 1.00000
  S5 S 0.71380 0.90938 0.19260 1.00000
  S6 S 0.22681 0.45362 0.36008 1.00000
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