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Zr4SnOs

Alexandria ALEX

Alex-ID: agm003744792 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr4SnOs
Alex-ID
agm003744792
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
302.46
ų
Cell a
5.8504
Å
Cell b
6.8820
Å
Cell c
7.5170
Å
α angle
90.00
°
β angle
87.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4SnOs
Zr
8.00 · 66.7%
Sn
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3886
eV/atom
Formation energy
-0.0441
eV/atom
Corrected total energy
-99.3792
eV
Raw total energy
-99.3792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.7859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1180_spg14

Decomposition

Zr4Os3 Zr7Os2 Zr5Sn3

Computed at

2022-04-19 12:19:03.216357

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: agm003744792).

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 agm003744792
data_agm003744792
_cell_length_a     5.85040
_cell_length_b     6.88199
_cell_length_c     7.51699
_cell_angle_alpha  90.00000
_cell_angle_beta   87.95144
_cell_angle_gamma  90.00000
_cell_volume       302.45830
_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 0.81197 0.69211 0.24935 1.00000
  Zr2 Zr 0.68803 0.19211 0.75065 1.00000
  Zr3 Zr 0.40984 0.34915 0.36253 1.00000
  Zr4 Zr 0.09016 0.84915 0.63747 1.00000
  Zr5 Zr 0.18803 0.30789 0.75065 1.00000
  Zr6 Zr 0.31197 0.80789 0.24935 1.00000
  Zr7 Zr 0.59016 0.65085 0.63747 1.00000
  Zr8 Zr 0.90984 0.15085 0.36253 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
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