Navigation

HEAS Data Platform · Materials Science Database

Y6SnP4

Alexandria ALEX

Alex-ID: agm030054832 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Y6SnP4
Alex-ID
agm030054832
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
549.93
ų
Cell a
6.9516
Å
Cell b
6.9516
Å
Cell c
20.5418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6SnP4
Y
12.00 · 54.5%
Sn
2.00 · 9.1%
P
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.3802
eV/atom
Corrected total energy
-159.2050
eV
Raw total energy
-159.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.7014
Total magnetisation
1.4250
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Y7SnP5 Y6P5 Y5Sn3

Computed at

2025-01-06 20:59:21

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: agm030054832).

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 agm030054832
data_agm030054832
_cell_length_a     6.95159
_cell_length_b     6.95159
_cell_length_c     20.54184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.35898
_cell_volume       549.93014
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.96019 0.03981 0.84220 1.00000
  Y4 Y 0.03981 0.96019 0.15780 1.00000
  Y5 Y 0.03981 0.96019 0.34220 1.00000
  Y6 Y 0.96019 0.03981 0.65780 1.00000
  Y7 Y 0.22770 0.77230 0.91818 1.00000
  Y8 Y 0.77230 0.22770 0.08182 1.00000
  Y9 Y 0.77230 0.22770 0.41818 1.00000
  Y10 Y 0.22770 0.77230 0.58182 1.00000
  Y11 Y 0.65971 0.34029 0.75000 1.00000
  Y12 Y 0.34029 0.65971 0.25000 1.00000
  Sn1 Sn 0.33750 0.66250 0.75000 1.00000
  Sn2 Sn 0.66250 0.33750 0.25000 1.00000
  P1 P 0.13754 0.86246 0.04137 1.00000
  P2 P 0.59262 0.40738 0.62377 1.00000
  P3 P 0.86246 0.13754 0.95863 1.00000
  P4 P 0.40738 0.59262 0.37623 1.00000
  P5 P 0.13754 0.86246 0.45863 1.00000
  P6 P 0.86246 0.13754 0.54137 1.00000
  P7 P 0.40738 0.59262 0.12377 1.00000
  P8 P 0.59262 0.40738 0.87623 1.00000
Get direct link