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Ac3Zn2Si

Alexandria ALEX

Alex-ID: agm005738457 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac3Zn2Si
Alex-ID
agm005738457
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
733.28
ų
Cell a
4.2292
Å
Cell b
13.4567
Å
Cell c
12.8845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn2Si
Ac
12.00 · 50.0%
Zn
8.00 · 33.3%
Si
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-88.7112
eV
Raw total energy
-88.7112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
22.8343
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

Ac4Zn Ac3(ZnSi)2 AcZn

Computed at

2023-08-25 01:04:41.116806

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: agm005738457).

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 agm005738457
data_agm005738457
_cell_length_a     4.22924
_cell_length_b     13.45670
_cell_length_c     12.88453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       733.27990
_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 0.25000 0.36882 0.06558 1.00000
  Ac2 Ac 0.75000 0.63118 0.93442 1.00000
  Ac3 Ac 0.75000 0.86882 0.43442 1.00000
  Ac4 Ac 0.25000 0.13118 0.56558 1.00000
  Ac5 Ac 0.25000 0.71170 0.20233 1.00000
  Ac6 Ac 0.75000 0.28830 0.79767 1.00000
  Ac7 Ac 0.75000 0.21170 0.29767 1.00000
  Ac8 Ac 0.25000 0.78830 0.70233 1.00000
  Ac9 Ac 0.25000 0.44442 0.38255 1.00000
  Ac10 Ac 0.75000 0.55558 0.61745 1.00000
  Ac11 Ac 0.75000 0.94442 0.11745 1.00000
  Ac12 Ac 0.25000 0.05558 0.88255 1.00000
  Zn1 Zn 0.25000 0.68307 0.46145 1.00000
  Zn2 Zn 0.75000 0.31693 0.53855 1.00000
  Zn3 Zn 0.75000 0.18307 0.03855 1.00000
  Zn4 Zn 0.25000 0.81693 0.96145 1.00000
  Zn5 Zn 0.25000 0.01792 0.30613 1.00000
  Zn6 Zn 0.75000 0.98208 0.69387 1.00000
  Zn7 Zn 0.75000 0.51792 0.19387 1.00000
  Zn8 Zn 0.25000 0.48208 0.80613 1.00000
  Si1 Si 0.25000 0.12523 0.13114 1.00000
  Si2 Si 0.75000 0.87477 0.86886 1.00000
  Si3 Si 0.75000 0.62523 0.36886 1.00000
  Si4 Si 0.25000 0.37477 0.63114 1.00000
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