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Ba5(SiAs3)2

Alexandria ALEX

Alex-ID: agm005648970 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ba5(SiAs3)2
Alex-ID
agm005648970
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
827.20
ų
Cell a
4.2686
Å
Cell b
12.5931
Å
Cell c
15.3883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(SiAs3)2
Ba
10.00 · 38.5%
Si
4.00 · 15.4%
As
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.8019
eV/atom
Corrected total energy
-117.5635
eV
Raw total energy
-117.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
3.0801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_1_spg55

Decomposition

Ba3As4 Ba3(SiAs2)2 Ba4SiAs4

Computed at

2023-06-20 20:35:19.560401

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: agm005648970).

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 agm005648970
data_agm005648970
_cell_length_a     4.26862
_cell_length_b     12.59307
_cell_length_c     15.38832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       827.19968
_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 0.50000 0.33536 0.50145 1.00000
  Ba2 Ba 0.50000 0.66464 0.49855 1.00000
  Ba3 Ba 0.50000 0.83536 0.99855 1.00000
  Ba4 Ba 0.50000 0.16464 0.00145 1.00000
  Ba5 Ba 0.50000 0.56822 0.24769 1.00000
  Ba6 Ba 0.50000 0.43178 0.75231 1.00000
  Ba7 Ba 0.50000 0.06822 0.25231 1.00000
  Ba8 Ba 0.50000 0.93178 0.74769 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.31990 0.29610 1.00000
  Si2 Si 0.00000 0.68010 0.70390 1.00000
  Si3 Si 0.00000 0.81990 0.20390 1.00000
  Si4 Si 0.00000 0.18010 0.79610 1.00000
  As1 As 0.00000 0.16810 0.39895 1.00000
  As2 As 0.00000 0.83190 0.60105 1.00000
  As3 As 0.00000 0.66810 0.10105 1.00000
  As4 As 0.00000 0.33190 0.89895 1.00000
  As5 As 0.50000 0.31629 0.19528 1.00000
  As6 As 0.50000 0.68371 0.80472 1.00000
  As7 As 0.50000 0.81629 0.30472 1.00000
  As8 As 0.50000 0.18371 0.69528 1.00000
  As9 As 0.00000 0.47316 0.38789 1.00000
  As10 As 0.00000 0.52684 0.61211 1.00000
  As11 As 0.00000 0.97316 0.11211 1.00000
  As12 As 0.00000 0.02684 0.88789 1.00000
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