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Ba8SrAs6

Alexandria ALEX

Alex-ID: agm006037367 · Space group: R-3 (#148)

Basic Information

Formula
Ba8SrAs6
Alex-ID
agm006037367
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
577.87
ų
Cell a
9.6619
Å
Cell b
9.6619
Å
Cell c
9.0670
Å
α angle
57.80
°
β angle
57.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8SrAs6
Ba
8.00 · 53.3%
Sr
1.00 · 6.7%
As
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.0444
eV/atom
Corrected total energy
-60.6346
eV
Raw total energy
-60.6346
eV

Electronic Structure

Indirect band gap
0.4308
eV
Direct band gap
0.6282
eV
DOS at Fermi level
-0.1012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Ba(SrAs)2 Ba20As13 Ba5As4

Computed at

2023-09-04 10:39:11.647777

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: agm006037367).

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 agm006037367
data_agm006037367
_cell_length_a     9.66190
_cell_length_b     9.66190
_cell_length_c     9.06695
_cell_angle_alpha  57.80455
_cell_angle_beta   57.80457
_cell_angle_gamma  59.99998
_cell_volume       577.87332
_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 0.56330 0.23158 0.30584 1.00000
  Ba2 Ba 0.76842 0.10071 0.69416 1.00000
  Ba3 Ba 0.10071 0.43670 0.69416 1.00000
  Ba4 Ba 0.66598 0.66598 0.00205 1.00000
  Ba5 Ba 0.33402 0.33402 0.99795 1.00000
  Ba6 Ba 0.89929 0.56330 0.30584 1.00000
  Ba7 Ba 0.23158 0.89929 0.30584 1.00000
  Ba8 Ba 0.43670 0.76842 0.69416 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.39881 0.07195 0.78754 1.00000
  As2 As 0.92805 0.25830 0.21246 1.00000
  As3 As 0.25830 0.60119 0.21246 1.00000
  As4 As 0.74170 0.39881 0.78754 1.00000
  As5 As 0.07195 0.74170 0.78754 1.00000
  As6 As 0.60119 0.92805 0.21246 1.00000
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