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Ac2Zn3Si

Alexandria ALEX

Alex-ID: agm017431458 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2Zn3Si
Alex-ID
agm017431458
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
300.35
ų
Cell a
6.2186
Å
Cell b
6.2186
Å
Cell c
8.9866
Å
α angle
68.74
°
β angle
111.26
°
γ angle
92.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Zn3Si
Ac
4.00 · 33.3%
Zn
6.00 · 50.0%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.4120
eV/atom
Corrected total energy
-39.8933
eV
Raw total energy
-39.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
10.0767
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

AcZnSi AcZn2

Computed at

2025-01-03 12:41:01

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: agm017431458).

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 agm017431458
data_agm017431458
_cell_length_a     6.21858
_cell_length_b     6.21858
_cell_length_c     8.98662
_cell_angle_alpha  68.73520
_cell_angle_beta   111.26480
_cell_angle_gamma  92.65208
_cell_volume       300.34976
_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 0.75018 0.75018 0.00000 1.00000
  Ac2 Ac 0.75609 0.75609 0.50000 1.00000
  Ac3 Ac 0.24982 0.24982 0.00000 1.00000
  Ac4 Ac 0.24391 0.24391 0.50000 1.00000
  Zn1 Zn 0.17127 0.82873 0.33127 1.00000
  Zn2 Zn 0.33998 0.66002 0.66877 1.00000
  Zn3 Zn 0.82873 0.17127 0.66873 1.00000
  Zn4 Zn 0.66002 0.33998 0.33123 1.00000
  Zn5 Zn 0.83054 0.16946 0.16157 1.00000
  Zn6 Zn 0.16946 0.83054 0.83843 1.00000
  Si1 Si 0.33344 0.66656 0.16691 1.00000
  Si2 Si 0.66656 0.33344 0.83309 1.00000
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