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Ac4SiAs3

Alexandria ALEX

Alex-ID: agm006010601 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Ac4SiAs3
Alex-ID
agm006010601
Elements
3
Sites
8
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
267.35
ų
Cell a
6.4421
Å
Cell b
6.4421
Å
Cell c
6.4421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SiAs3
As
3.00 · 37.5%
Ac
4.00 · 50.0%
Si
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-1.1768
eV/atom
Corrected total energy
-45.2198
eV
Raw total energy
-45.2198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6377
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_33_spg221

Decomposition

AcSi AcAs

Computed at

2023-10-05 14:55:10.621493

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: agm006010601).

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 agm006010601
data_agm006010601
_cell_length_a     6.44206
_cell_length_b     6.44206
_cell_length_c     6.44206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.34651
_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
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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