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Ac3ZnSi3

Alexandria ALEX

Alex-ID: agm005963963 · Space group: Imm2 (#44)

Basic Information

Formula
Ac3ZnSi3
Alex-ID
agm005963963
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
187.60
ų
Cell a
4.1805
Å
Cell b
4.6638
Å
Cell c
10.1188
Å
α angle
103.32
°
β angle
101.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3ZnSi3
Ac
3.00 · 42.9%
Zn
1.00 · 14.3%
Si
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.5595
eV/atom
Corrected total energy
-33.7894
eV
Raw total energy
-33.7894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.1379
Total magnetisation
0.1391
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

AcZnSi AcSi

Computed at

2023-08-06 17:21:34.671485

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: agm005963963).

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 agm005963963
data_agm005963963
_cell_length_a     4.18051
_cell_length_b     4.66382
_cell_length_c     10.11876
_cell_angle_alpha  103.32380
_cell_angle_beta   101.92154
_cell_angle_gamma  90.00000
_cell_volume       187.60086
_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 0.31461 0.81461 0.62922 1.00000
  Ac2 Ac 0.68295 0.18295 0.36591 1.00000
  Ac3 Ac 0.00341 0.00341 0.00681 1.00000
  Zn1 Zn 0.43496 0.43496 0.86993 1.00000
  Si1 Si 0.13506 0.63506 0.27012 1.00000
  Si2 Si 0.86558 0.36558 0.73117 1.00000
  Si3 Si 0.56342 0.56342 0.12684 1.00000
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