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Cu4SnP10

Alexandria ALEX

Alex-ID: agm005223564 · Space group: Cm (#8)

Basic Information

Formula
Cu4SnP10
Alex-ID
agm005223564
Elements
3
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
278.21
ų
Cell a
6.6149
Å
Cell b
6.6149
Å
Cell c
7.8744
Å
α angle
65.53
°
β angle
65.53
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4SnP10
Cu
4.00 · 26.7%
Sn
1.00 · 6.7%
P
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
0.1857
eV/atom
Corrected total energy
-71.9559
eV
Raw total energy
-71.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.4424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_55_spg8

Decomposition

Cu4SnP10

Computed at

2023-05-07 00:47:53.876504

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: agm005223564).

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 agm005223564
data_agm005223564
_cell_length_a     6.61489
_cell_length_b     6.61489
_cell_length_c     7.87437
_cell_angle_alpha  65.52955
_cell_angle_beta   65.52955
_cell_angle_gamma  69.09819
_cell_volume       278.21434
_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
  Cu1 Cu 0.00961 0.00961 0.01963 1.00000
  Cu2 Cu 0.23699 0.23699 0.69205 1.00000
  Cu3 Cu 0.73031 0.23951 0.25141 1.00000
  Cu4 Cu 0.23951 0.73031 0.25141 1.00000
  Sn1 Sn 0.88645 0.88645 0.80279 1.00000
  P1 P 0.68413 0.68413 0.68484 1.00000
  P2 P 0.33588 0.33588 0.97678 1.00000
  P3 P 0.81752 0.28856 0.48744 1.00000
  P4 P 0.28856 0.81752 0.48744 1.00000
  P5 P 0.48115 0.48115 0.64462 1.00000
  P6 P 0.98837 0.39489 0.96330 1.00000
  P7 P 0.39489 0.98837 0.96330 1.00000
  P8 P 0.49142 0.49142 0.06311 1.00000
  P9 P 0.00866 0.49596 0.49418 1.00000
  P10 P 0.49596 0.00866 0.49418 1.00000
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