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AcZnSi

Alexandria ALEX

Alex-ID: agm079072277 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
AcZnSi
Alex-ID
agm079072277
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
146.72
ų
Cell a
4.2935
Å
Cell b
4.6106
Å
Cell c
7.4118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0093
eV/atom
Formation energy
-0.5526
eV/atom
Corrected total energy
-24.9352
eV
Raw total energy
-24.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
3.8939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10870_spg11

Decomposition

AcZnSi

Computed at

2025-04-01 19:54:29

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: agm079072277).

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 agm079072277
data_agm079072277
_cell_length_a     4.29348
_cell_length_b     4.61061
_cell_length_c     7.41184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.72136
_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 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.32950 1.00000
  Zn2 Zn 0.00000 0.00000 0.67050 1.00000
  Si1 Si 0.50000 0.00000 0.16259 1.00000
  Si2 Si 0.50000 0.00000 0.83741 1.00000
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