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Ac4ZnIn2

Alexandria ALEX

Alex-ID: agm006012871 · Space group: R-3m (#166)

Basic Information

Formula
Ac4ZnIn2
Alex-ID
agm006012871
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
257.88
ų
Cell a
5.6917
Å
Cell b
5.6917
Å
Cell c
9.7617
Å
α angle
73.05
°
β angle
73.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4ZnIn2
Ac
4.00 · 57.1%
Zn
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.2452
eV/atom
Corrected total energy
-24.9678
eV
Raw total energy
-24.9678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0052
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Ac5In3 AcZn AcIn

Computed at

2023-10-16 13:37:57

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: agm006012871).

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 agm006012871
data_agm006012871
_cell_length_a     5.69165
_cell_length_b     5.69165
_cell_length_c     9.76169
_cell_angle_alpha  73.05041
_cell_angle_beta   73.05041
_cell_angle_gamma  59.99998
_cell_volume       257.87905
_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 0.87519 0.87519 0.37443 1.00000
  Ac2 Ac 0.12481 0.12481 0.62557 1.00000
  Ac3 Ac 0.62409 0.62409 0.12774 1.00000
  Ac4 Ac 0.37591 0.37591 0.87226 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74951 0.74951 0.75147 1.00000
  In2 In 0.25049 0.25049 0.24853 1.00000
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