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Ac8SiNi3I4

Alexandria ALEX

Alex-ID: agm004717005 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac8SiNi3I4
Alex-ID
agm004717005
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
580.58
ų
Cell a
8.8846
Å
Cell b
9.9249
Å
Cell c
8.8803
Å
α angle
116.62
°
β angle
119.94
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8SiNi3I4
Ac
8.00 · 50.0%
Si
1.00 · 6.3%
Ni
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.7196
eV/atom
Corrected total energy
-73.3568
eV
Raw total energy
-73.3568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.9041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Ac2SiI Ac2NiI

Computed at

2023-02-12 06:57:18.346907

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: agm004717005).

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 agm004717005
data_agm004717005
_cell_length_a     8.88460
_cell_length_b     9.92487
_cell_length_c     8.88031
_cell_angle_alpha  116.62491
_cell_angle_beta   119.94360
_cell_angle_gamma  90.03713
_cell_volume       580.58203
_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
  Ac1 Ac 0.23522 0.68693 0.95225 1.00000
  Ac2 Ac 0.23518 0.68693 0.47039 1.00000
  Ac3 Ac 0.27099 0.31359 0.54183 1.00000
  Ac4 Ac 0.71699 0.68684 0.95220 1.00000
  Ac5 Ac 0.28301 0.31316 0.04780 1.00000
  Ac6 Ac 0.72901 0.68641 0.45817 1.00000
  Ac7 Ac 0.76482 0.31307 0.52961 1.00000
  Ac8 Ac 0.76478 0.31307 0.04775 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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