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Ba2Zr4Sn3H2

Alexandria ALEX

Alex-ID: agm006373317 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Zr4Sn3H2
Alex-ID
agm006373317
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
279.91
ų
Cell a
14.2403
Å
Cell b
14.2403
Å
Cell c
14.2403
Å
α angle
161.86
°
β angle
161.86
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zr4Sn3H2
Ba
2.00 · 18.2%
Zr
4.00 · 36.4%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.4456
eV/atom
Corrected total energy
-61.4273
eV
Raw total energy
-61.4273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Zr5Sn3 Ba2Sn BaSn ZrH2

Computed at

2024-02-24 09:03:55

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: agm006373317).

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 agm006373317
data_agm006373317
_cell_length_a     14.24032
_cell_length_b     14.24032
_cell_length_c     14.24032
_cell_angle_alpha  161.85730
_cell_angle_beta   161.85730
_cell_angle_gamma  25.76719
_cell_volume       279.90656
_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 0.30479 0.30479 0.00000 1.00000
  Ba2 Ba 0.69521 0.69521 0.00000 1.00000
  Zr1 Zr 0.42892 0.92892 0.50000 1.00000
  Zr2 Zr 0.92892 0.42892 0.50000 1.00000
  Zr3 Zr 0.07108 0.57108 0.50000 1.00000
  Zr4 Zr 0.57108 0.07108 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.14662 0.14662 0.00000 1.00000
  Sn3 Sn 0.85338 0.85338 0.00000 1.00000
  H1 H 0.42580 0.42580 0.00000 1.00000
  H2 H 0.57420 0.57420 0.00000 1.00000
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