Navigation

HEAS Data Platform · Materials Science Database

AcZnSi

Alexandria ALEX

Alex-ID: agm070544167 · Space group: I4_1md (#109)

Alexandria Database API

Basic Information

Formula
AcZnSi
Alex-ID
agm070544167
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
147.10
ų
Cell a
8.1286
Å
Cell b
8.1286
Å
Cell c
8.1286
Å
α angle
148.39
°
β angle
148.39
°
γ angle
45.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnSi
Ac
2.00 · 33.3%
Zn
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.5414
eV/atom
Corrected total energy
-24.8679
eV
Raw total energy
-24.8679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
4.9781
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC_70_spg9

Decomposition

AcZnSi

Computed at

2025-01-29 09:52:24

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: agm070544167).

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 agm070544167
data_agm070544167
_cell_length_a     8.12863
_cell_length_b     8.12863
_cell_length_c     8.12863
_cell_angle_alpha  148.38656
_cell_angle_beta   148.38656
_cell_angle_gamma  45.31504
_cell_volume       147.10359
_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 0.16802 0.66802 0.50000 1.00000
  Ac2 Ac 0.41802 0.41802 0.00000 1.00000
  Zn1 Zn 0.83513 0.83513 0.00000 1.00000
  Zn2 Zn 0.58513 0.08513 0.50000 1.00000
  Si1 Si 0.75160 0.25160 0.50000 1.00000
  Si2 Si 0.00160 0.00160 0.00000 1.00000
Get direct link