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Ac4Sb2I3

Alexandria ALEX

Alex-ID: agm005694326 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac4Sb2I3
Alex-ID
agm005694326
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
385.32
ų
Cell a
4.7888
Å
Cell b
4.7888
Å
Cell c
19.4024
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Sb2I3
Ac
4.00 · 44.4%
Sb
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.2522
eV/atom
Corrected total energy
-40.5985
eV
Raw total energy
-40.5985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0540
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ac5Sb4I Ac2SbI2 Ac

Computed at

2023-06-30 21:09:42.788721

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: agm005694326).

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 agm005694326
data_agm005694326
_cell_length_a     4.78880
_cell_length_b     4.78880
_cell_length_c     19.40238
_cell_angle_alpha  90.00933
_cell_angle_beta   89.99067
_cell_angle_gamma  120.00330
_cell_volume       385.32210
_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 0.33340 0.66660 0.88956 1.00000
  Ac2 Ac 0.99981 0.00019 0.29415 1.00000
  Ac3 Ac 0.00019 0.99981 0.70585 1.00000
  Ac4 Ac 0.66660 0.33340 0.11044 1.00000
  Sb1 Sb 0.66679 0.33321 0.79868 1.00000
  Sb2 Sb 0.33321 0.66679 0.20132 1.00000
  I1 I 0.66641 0.33359 0.39998 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33359 0.66641 0.60002 1.00000
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