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Zr8Sn3As5

Alexandria ALEX

Alex-ID: agm009576366 · Space group: R-3m (#166)

Basic Information

Formula
Zr8Sn3As5
Alex-ID
agm009576366
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.42
ų
Cell a
8.0269
Å
Cell b
8.0269
Å
Cell c
8.0269
Å
α angle
58.65
°
β angle
58.65
°
γ angle
58.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8Sn3As5
Zr
8.00 · 50.0%
Sn
3.00 · 18.8%
As
5.00 · 31.3%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.7982
eV/atom
Corrected total energy
-116.4131
eV
Raw total energy
-116.4131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Zr5Sn3As ZrSn2 ZrAs

Computed at

2024-03-22 08:06:07.308785

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: agm009576366).

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 agm009576366
data_agm009576366
_cell_length_a     8.02686
_cell_length_b     8.02686
_cell_length_c     8.02686
_cell_angle_alpha  58.65072
_cell_angle_beta   58.65072
_cell_angle_gamma  58.65072
_cell_volume       354.41942
_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 0.73036 0.25005 0.25005 1.00000
  Zr2 Zr 0.25005 0.73036 0.25005 1.00000
  Zr3 Zr 0.25005 0.25005 0.73036 1.00000
  Zr4 Zr 0.74005 0.74005 0.74005 1.00000
  Zr5 Zr 0.26964 0.74995 0.74995 1.00000
  Zr6 Zr 0.74995 0.26964 0.74995 1.00000
  Zr7 Zr 0.74995 0.74995 0.26964 1.00000
  Zr8 Zr 0.25995 0.25995 0.25995 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.50000 0.50000 0.00000 1.00000
  As5 As 0.50000 0.50000 0.50000 1.00000
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