Navigation

HEAS Data Platform · Materials Science Database

Zr4FeSn8

Alexandria ALEX

Alex-ID: agm097626072 · Space group: Amm2 (#38)

Basic Information

Formula
Zr4FeSn8
Alex-ID
agm097626072
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
303.08
ų
Cell a
4.3528
Å
Cell b
8.3613
Å
Cell c
9.3185
Å
α angle
116.66
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4FeSn8
Zr
4.00 · 30.8%
Fe
1.00 · 7.7%
Sn
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.2430
eV/atom
Corrected total energy
-77.8368
eV
Raw total energy
-77.8368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
6.2732
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB4C8_1223_spg38

Decomposition

Fe ZrSn2

Computed at

2025-06-15 06:53:47

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: agm097626072).

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 agm097626072
data_agm097626072
_cell_length_a     4.35282
_cell_length_b     8.36132
_cell_length_c     9.31846
_cell_angle_alpha  116.66331
_cell_angle_beta   90.02374
_cell_angle_gamma  90.00120
_cell_volume       303.08259
_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 0.92276 0.05217 0.10453 1.00000
  Zr2 Zr 0.92315 0.98526 0.45192 1.00000
  Zr3 Zr 0.92269 0.56890 0.13761 1.00000
  Zr4 Zr 0.92315 0.46611 0.45187 1.00000
  Fe1 Fe 0.42301 0.96443 0.92877 1.00000
  Sn1 Sn 0.42309 0.19028 0.38130 1.00000
  Sn2 Sn 0.42350 0.10530 0.71707 1.00000
  Sn3 Sn 0.42307 0.70054 0.40090 1.00000
  Sn4 Sn 0.42353 0.61206 0.71657 1.00000
  Sn5 Sn 0.42263 0.31062 0.10487 1.00000
  Sn6 Sn 0.92359 0.38246 0.76442 1.00000
  Sn7 Sn 0.42258 0.79370 0.10424 1.00000
  Sn8 Sn 0.92326 0.86817 0.73593 1.00000
Get direct link