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Ac3ZnIn3

Alexandria ALEX

Alex-ID: agm048556709 · Space group: Imm2 (#44)

Basic Information

Formula
Ac3ZnIn3
Alex-ID
agm048556709
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
231.52
ų
Cell a
10.8971
Å
Cell b
10.8971
Å
Cell c
4.7943
Å
α angle
77.30
°
β angle
102.70
°
γ angle
155.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3ZnIn3
Ac
3.00 · 42.9%
Zn
1.00 · 14.3%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.3755
eV/atom
Corrected total energy
-24.5412
eV
Raw total energy
-24.5412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
7.3772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_585_spg8

Decomposition

AcZnIn AcIn

Computed at

2025-05-18 13:02:08

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: agm048556709).

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 agm048556709
data_agm048556709
_cell_length_a     10.89707
_cell_length_b     10.89707
_cell_length_c     4.79432
_cell_angle_alpha  77.29874
_cell_angle_beta   102.70126
_cell_angle_gamma  155.33072
_cell_volume       231.52119
_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 0.81421 0.18579 0.31435 1.00000
  Ac2 Ac 0.18915 0.81085 0.68918 1.00000
  Ac3 Ac 0.99843 0.00157 0.99863 1.00000
  Zn1 Zn 0.43177 0.56823 0.43215 1.00000
  In1 In 0.64230 0.35770 0.14236 1.00000
  In2 In 0.36253 0.63747 0.86281 1.00000
  In3 In 0.56044 0.43956 0.56053 1.00000
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