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Zr4SnP

Alexandria ALEX

Alex-ID: agm003744779 · Space group: C2/c (#15)

Basic Information

Formula
Zr4SnP
Alex-ID
agm003744779
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.22
ų
Cell a
5.5367
Å
Cell b
7.8384
Å
Cell c
7.3410
Å
α angle
113.78
°
β angle
101.07
°
γ angle
110.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4SnP
Zr
8.00 · 66.7%
Sn
2.00 · 16.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.6536
eV/atom
Corrected total energy
-95.0540
eV
Raw total energy
-95.0540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
9.2795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Zr6Sn2P Zr5SnP2 Zr3P

Computed at

2022-04-18 21:13:05.779431

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: agm003744779).

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 agm003744779
data_agm003744779
_cell_length_a     5.53672
_cell_length_b     7.83843
_cell_length_c     7.34099
_cell_angle_alpha  113.77655
_cell_angle_beta   101.07311
_cell_angle_gamma  110.28011
_cell_volume       252.22177
_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 0.05755 0.20097 0.82599 1.00000
  Zr2 Zr 0.77949 0.72107 0.63873 1.00000
  Zr3 Zr 0.26844 0.62502 0.82599 1.00000
  Zr4 Zr 0.35923 0.91765 0.63873 1.00000
  Zr5 Zr 0.64077 0.08235 0.36127 1.00000
  Zr6 Zr 0.73156 0.37498 0.17401 1.00000
  Zr7 Zr 0.22051 0.27893 0.36127 1.00000
  Zr8 Zr 0.94245 0.79903 0.17401 1.00000
  Sn1 Sn 0.36787 0.61787 0.23573 1.00000
  Sn2 Sn 0.63213 0.38213 0.76427 1.00000
  P1 P 0.25481 0.00481 0.00962 1.00000
  P2 P 0.74519 0.99519 0.99038 1.00000
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