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Ca5(SiAs3)2

Alexandria ALEX

Alex-ID: agm005648958 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ca5(SiAs3)2
Alex-ID
agm005648958
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
630.49
ų
Cell a
4.0002
Å
Cell b
11.3058
Å
Cell c
13.9412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(SiAs3)2
Ca
10.00 · 38.5%
Si
4.00 · 15.4%
As
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.8682
eV/atom
Corrected total energy
-120.0813
eV
Raw total energy
-120.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
2.3127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

Ca3(SiAs2)2 CaAs

Computed at

2023-06-20 20:29:32.423542

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: agm005648958).

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 agm005648958
data_agm005648958
_cell_length_a     4.00015
_cell_length_b     11.30575
_cell_length_c     13.94125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       630.48923
_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
  Ca1 Ca 0.50000 0.33824 0.49224 1.00000
  Ca2 Ca 0.50000 0.66176 0.50776 1.00000
  Ca3 Ca 0.50000 0.83824 0.00776 1.00000
  Ca4 Ca 0.50000 0.16176 0.99224 1.00000
  Ca5 Ca 0.50000 0.57055 0.24732 1.00000
  Ca6 Ca 0.50000 0.42945 0.75268 1.00000
  Ca7 Ca 0.50000 0.07055 0.25268 1.00000
  Ca8 Ca 0.50000 0.92945 0.74732 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.32113 0.28367 1.00000
  Si2 Si 0.00000 0.67887 0.71633 1.00000
  Si3 Si 0.00000 0.82113 0.21633 1.00000
  Si4 Si 0.00000 0.17887 0.78367 1.00000
  As1 As 0.00000 0.15969 0.40030 1.00000
  As2 As 0.00000 0.84031 0.59970 1.00000
  As3 As 0.00000 0.65969 0.09970 1.00000
  As4 As 0.00000 0.34031 0.90030 1.00000
  As5 As 0.50000 0.31695 0.17500 1.00000
  As6 As 0.50000 0.68305 0.82500 1.00000
  As7 As 0.50000 0.81695 0.32500 1.00000
  As8 As 0.50000 0.18305 0.67500 1.00000
  As9 As 0.00000 0.48753 0.38666 1.00000
  As10 As 0.00000 0.51247 0.61334 1.00000
  As11 As 0.00000 0.98753 0.11334 1.00000
  As12 As 0.00000 0.01247 0.88666 1.00000
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