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Zr2AlFe12Si11

Alexandria ALEX

Alex-ID: agm019854907 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Zr2AlFe12Si11
Alex-ID
agm019854907
Elements
4
Sites
26
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
323.76
ų
Cell a
4.8980
Å
Cell b
4.8980
Å
Cell c
15.5827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlFe12Si11
Zr
2.00 · 7.7%
Al
1.00 · 3.8%
Fe
12.00 · 46.2%
Si
11.00 · 42.3%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.4701
eV/atom
Corrected total energy
-194.2692
eV
Raw total energy
-194.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
19.4885
Total magnetisation
14.7259
μB

Additional Information

Prototype ID

AB2C11D12_5_spg187

Decomposition

AlFe4Si3 ZrFeSi FeSi

Computed at

2024-10-15 19:16:09.611422

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: agm019854907).

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 agm019854907
data_agm019854907
_cell_length_a     4.89805
_cell_length_b     4.89805
_cell_length_c     15.58271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       323.75704
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.00000 1.00000
  Fe1 Fe 0.49925 0.50075 0.87076 1.00000
  Fe2 Fe 0.50020 0.49980 0.37616 1.00000
  Fe3 Fe 0.00151 0.50075 0.87076 1.00000
  Fe4 Fe 0.99959 0.49980 0.37616 1.00000
  Fe5 Fe 0.49925 0.99849 0.87076 1.00000
  Fe6 Fe 0.50020 0.00041 0.37616 1.00000
  Fe7 Fe 0.49925 0.50075 0.12924 1.00000
  Fe8 Fe 0.50020 0.49980 0.62384 1.00000
  Fe9 Fe 0.00151 0.50075 0.12924 1.00000
  Fe10 Fe 0.99959 0.49980 0.62384 1.00000
  Fe11 Fe 0.49925 0.99849 0.12924 1.00000
  Fe12 Fe 0.50020 0.00041 0.62384 1.00000
  Si1 Si 0.00000 0.00000 0.82546 1.00000
  Si2 Si 0.00000 0.00000 0.32744 1.00000
  Si3 Si 0.00000 0.00000 0.17454 1.00000
  Si4 Si 0.00000 0.00000 0.67256 1.00000
  Si5 Si 0.66667 0.33333 0.74701 1.00000
  Si6 Si 0.66667 0.33333 0.25299 1.00000
  Si7 Si 0.33333 0.66667 0.74628 1.00000
  Si8 Si 0.33333 0.66667 0.25372 1.00000
  Si9 Si 0.66667 0.33333 0.50000 1.00000
  Si10 Si 0.33333 0.66667 0.00000 1.00000
  Si11 Si 0.33333 0.66667 0.50000 1.00000
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