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Fe(SiAs)4

Alexandria ALEX

Alex-ID: agm002186971 · Space group: P1 (#1)

Basic Information

Formula
Fe(SiAs)4
Alex-ID
agm002186971
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
164.38
ų
Cell a
5.1060
Å
Cell b
5.8042
Å
Cell c
6.3415
Å
α angle
85.23
°
β angle
68.49
°
γ angle
70.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(SiAs)4
As
4.00 · 44.4%
Si
4.00 · 44.4%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-49.7767
eV
Raw total energy
-49.7767
eV

Electronic Structure

Indirect band gap
0.8074
eV
Direct band gap
0.9620
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_24_spg1

Decomposition

SiAs2 FeSi2

Computed at

2018-06-09 23:44:37

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: agm002186971).

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 agm002186971
data_agm002186971
_cell_length_a     5.10599
_cell_length_b     5.80417
_cell_length_c     6.34149
_cell_angle_alpha  85.23185
_cell_angle_beta   68.48838
_cell_angle_gamma  70.25172
_cell_volume       164.38378
_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 0.15863 0.00682 0.30887 1.00000
  As2 As 0.63843 0.40218 0.11335 1.00000
  As3 As 0.75725 0.64349 0.56589 1.00000
  As4 As 0.32921 0.21719 0.77219 1.00000
  Si1 Si 0.69240 0.78308 0.20813 1.00000
  Si2 Si 0.23869 0.34082 0.43031 1.00000
  Si3 Si 0.32827 0.60858 0.89040 1.00000
  Si4 Si 0.85281 0.96754 0.70541 1.00000
  Fe1 Fe 0.99759 0.98860 0.99623 1.00000
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