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Sr7(BiAs)2

Alexandria ALEX

Alex-ID: agm003324768 · Space group: Cmmm (#65)

Basic Information

Formula
Sr7(BiAs)2
Alex-ID
agm003324768
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
447.69
ų
Cell a
7.6555
Å
Cell b
7.7014
Å
Cell c
7.6555
Å
α angle
90.00
°
β angle
97.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7(BiAs)2
Sr
7.00 · 63.6%
Bi
2.00 · 18.2%
As
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.7959
eV/atom
Corrected total energy
-37.6419
eV
Raw total energy
-37.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
4.5155
Total magnetisation
1.5462
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Sr5As3 Sr5Bi2As Sr

Computed at

2022-01-24 01:36:44.580376

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: agm003324768).

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 agm003324768
data_agm003324768
_cell_length_a     7.65553
_cell_length_b     7.70140
_cell_length_c     7.65553
_cell_angle_alpha  89.99966
_cell_angle_beta   97.30811
_cell_angle_gamma  90.00038
_cell_volume       447.69047
_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
  Sr1 Sr 1.00000 0.24743 0.50000 1.00000
  Sr2 Sr 0.50000 0.75257 1.00000 1.00000
  Sr3 Sr 0.00000 0.75257 0.50000 1.00000
  Sr4 Sr 0.50000 0.24743 0.00000 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Sr6 Sr 0.50000 0.76084 0.50000 1.00000
  Sr7 Sr 0.50000 0.23916 0.50000 1.00000
  Bi1 Bi 0.77869 0.50000 0.77869 1.00000
  Bi2 Bi 0.22131 0.50000 0.22131 1.00000
  As1 As 0.72655 0.00000 0.27345 1.00000
  As2 As 0.27345 1.00000 0.72655 1.00000
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