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Zr18Al2FeSb6

Alexandria ALEX

Alex-ID: agm020554254 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Zr18Al2FeSb6
Alex-ID
agm020554254
Elements
4
Sites
27
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
597.01
ų
Cell a
20.4549
Å
Cell b
20.4549
Å
Cell c
3.8496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr18Al2FeSb6
Zr
18.00 · 66.7%
Al
2.00 · 7.4%
Fe
1.00 · 3.7%
Sb
6.00 · 22.2%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.5496
eV/atom
Corrected total energy
-209.3944
eV
Raw total energy
-209.3944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
18.9132
Total magnetisation
1.7507
μB

Additional Information

Prototype ID

AB2C6D18_18_spg38

Decomposition

Zr6AlSb2 Zr6FeSb2

Computed at

2024-09-25 14:24:52.955847

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: agm020554254).

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 agm020554254
data_agm020554254
_cell_length_a     20.45495
_cell_length_b     20.45495
_cell_length_c     3.84960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.24395
_cell_volume       597.01240
_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 0.23843 0.23843 0.50000 1.00000
  Zr2 Zr 0.91452 0.58149 0.50000 1.00000
  Zr3 Zr 0.58149 0.91452 0.50000 1.00000
  Zr4 Zr 0.50021 0.25081 0.50000 1.00000
  Zr5 Zr 0.16610 0.58233 0.50000 1.00000
  Zr6 Zr 0.84508 0.92344 0.50000 1.00000
  Zr7 Zr 0.92344 0.84508 0.50000 1.00000
  Zr8 Zr 0.58233 0.16610 0.50000 1.00000
  Zr9 Zr 0.25081 0.50021 0.50000 1.00000
  Zr10 Zr 0.59797 0.59797 0.00000 1.00000
  Zr11 Zr 0.26446 0.93126 0.00000 1.00000
  Zr12 Zr 0.93126 0.26446 0.00000 1.00000
  Zr13 Zr 0.27156 0.13679 0.00000 1.00000
  Zr14 Zr 0.93252 0.46550 0.00000 1.00000
  Zr15 Zr 0.59956 0.79976 0.00000 1.00000
  Zr16 Zr 0.79976 0.59956 0.00000 1.00000
  Zr17 Zr 0.46550 0.93252 0.00000 1.00000
  Zr18 Zr 0.13679 0.27156 0.00000 1.00000
  Al1 Al 0.66449 0.33159 0.00000 1.00000
  Al2 Al 0.33159 0.66449 0.00000 1.00000
  Fe1 Fe 0.00093 0.00093 0.00000 1.00000
  Sb1 Sb 0.10916 0.88802 0.50000 1.00000
  Sb2 Sb 0.77631 0.22064 0.50000 1.00000
  Sb3 Sb 0.44838 0.55839 0.50000 1.00000
  Sb4 Sb 0.55839 0.44838 0.50000 1.00000
  Sb5 Sb 0.22064 0.77631 0.50000 1.00000
  Sb6 Sb 0.88802 0.10916 0.50000 1.00000
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