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BaZr3Sn5

Alexandria ALEX

Alex-ID: agm072253003 · Space group: P6/mmm (#191)

Basic Information

Formula
BaZr3Sn5
Alex-ID
agm072253003
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
252.77
ų
Cell a
6.1840
Å
Cell b
6.1840
Å
Cell c
7.6324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr3Sn5
Ba
1.00 · 11.1%
Zr
3.00 · 33.3%
Sn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.4198
eV/atom
Corrected total energy
-51.3593
eV
Raw total energy
-51.3593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

ZrSn2 BaSn2 Zr5Sn4

Computed at

2024-09-25 00:10:52.934174

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: agm072253003).

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 agm072253003
data_agm072253003
_cell_length_a     6.18397
_cell_length_b     6.18397
_cell_length_c     7.63236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       252.76948
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.66667 0.33333 0.81475 1.00000
  Sn3 Sn 0.33333 0.66667 0.18525 1.00000
  Sn4 Sn 0.33333 0.66667 0.81475 1.00000
  Sn5 Sn 0.66667 0.33333 0.18525 1.00000
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