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Cd4Sn8P

Alexandria ALEX

Alex-ID: agm097961438 · Space group: P1 (#1)

Basic Information

Formula
Cd4Sn8P
Alex-ID
agm097961438
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
350.78
ų
Cell a
4.4404
Å
Cell b
10.1856
Å
Cell c
8.6234
Å
α angle
64.73
°
β angle
86.73
°
γ angle
93.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Sn8P
Cd
4.00 · 30.8%
Sn
8.00 · 61.5%
P
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
0.1008
eV/atom
Corrected total energy
-39.8162
eV
Raw total energy
-39.8162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_274_spg12

Decomposition

CdSnP2 Cd Sn

Computed at

2025-06-18 04:40:50

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: agm097961438).

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 agm097961438
data_agm097961438
_cell_length_a     4.44040
_cell_length_b     10.18561
_cell_length_c     8.62337
_cell_angle_alpha  64.72635
_cell_angle_beta   86.72852
_cell_angle_gamma  93.10526
_cell_volume       350.77718
_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
  Cd1 Cd 0.99575 0.03443 0.00532 1.00000
  Cd2 Cd 0.14004 0.55287 0.99782 1.00000
  Cd3 Cd 0.00153 0.50594 0.50474 1.00000
  Cd4 Cd 0.83554 0.99463 0.42495 1.00000
  Sn1 Sn 0.78278 0.26761 0.10093 1.00000
  Sn2 Sn 0.61774 0.60106 0.20389 1.00000
  Sn3 Sn 0.69377 0.65879 0.72643 1.00000
  Sn4 Sn 0.74553 0.18630 0.64293 1.00000
  Sn5 Sn 0.29887 0.80085 0.40076 1.00000
  Sn6 Sn 0.28083 0.28019 0.35887 1.00000
  Sn7 Sn 0.34618 0.34244 0.81537 1.00000
  Sn8 Sn 0.28314 0.89784 0.74843 1.00000
  P1 P 0.47829 0.87704 0.06955 1.00000
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