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Ba3(SrAs2)2

Alexandria ALEX

Alex-ID: agm005691136 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(SrAs2)2
Alex-ID
agm005691136
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.30
ų
Cell a
5.2055
Å
Cell b
7.1724
Å
Cell c
9.1544
Å
α angle
105.13
°
β angle
106.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SrAs2)2
Ba
3.00 · 33.3%
Sr
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-1.0052
eV/atom
Corrected total energy
-36.7920
eV
Raw total energy
-36.7920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
3.6917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_146_spg12

Decomposition

Sr5As4 Ba5As4

Computed at

2023-06-30 19:19:39.909415

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: agm005691136).

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 agm005691136
data_agm005691136
_cell_length_a     5.20554
_cell_length_b     7.17243
_cell_length_c     9.15440
_cell_angle_alpha  105.13222
_cell_angle_beta   106.52026
_cell_angle_gamma  89.99622
_cell_volume       315.30362
_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 0.13812 0.56431 0.27564 1.00000
  Ba2 Ba 0.86188 0.43569 0.72436 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.66366 0.02388 0.32720 1.00000
  Sr2 Sr 0.33634 0.97612 0.67280 1.00000
  As1 As 0.50119 0.67892 0.00196 1.00000
  As2 As 0.21704 0.21474 0.43401 1.00000
  As3 As 0.49881 0.32108 0.99804 1.00000
  As4 As 0.78296 0.78526 0.56599 1.00000
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