Cd9(Ga7Sn)2

Alexandria ALEX

Alex-ID: agm008097745 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Cd9(Ga7Sn)2

Alex-ID

agm008097745

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

565.50

Å³

Cell a

7.8346

Cell b

7.8346

Cell c

10.6383

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd9(Ga7Sn)2

9.00 · 36.0%

14.00 · 56.0%

2.00 · 8.0%

Energy & Stability

Energy above hull

0.0863

eV/atom

Formation energy

0.0863

eV/atom

Corrected total energy

-56.5709

Raw total energy

-56.5709

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.4330

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B9C14_34_spg2

Decomposition

Cd Ga Sn

Computed at

2024-05-29 02:49:56.204264

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: agm008097745).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008097745
data_agm008097745
_cell_length_a     7.83457
_cell_length_b     7.83457
_cell_length_c     10.63828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       565.49921
_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 0.43643 0.09781 0.32534 1.00000
  Cd2 Cd 0.90219 0.33862 0.32534 1.00000
  Cd3 Cd 0.33333 0.66667 0.89996 1.00000
  Cd4 Cd 0.00000 0.00000 0.00000 1.00000
  Cd5 Cd 0.33862 0.43643 0.67466 1.00000
  Cd6 Cd 0.66138 0.56357 0.32534 1.00000
  Cd7 Cd 0.66667 0.33333 0.10004 1.00000
  Cd8 Cd 0.09781 0.66138 0.67466 1.00000
  Cd9 Cd 0.56357 0.90219 0.67466 1.00000
  Ga1 Ga 0.94996 0.62847 0.93358 1.00000
  Ga2 Ga 0.31894 0.06092 0.58338 1.00000
  Ga3 Ga 0.93908 0.25802 0.58338 1.00000
  Ga4 Ga 0.00000 0.00000 0.26962 1.00000
  Ga5 Ga 0.00000 0.00000 0.73038 1.00000
  Ga6 Ga 0.37153 0.32149 0.93358 1.00000
  Ga7 Ga 0.67851 0.05004 0.93358 1.00000
  Ga8 Ga 0.25802 0.31894 0.41662 1.00000
  Ga9 Ga 0.74198 0.68106 0.58338 1.00000
  Ga10 Ga 0.32149 0.94996 0.06642 1.00000
  Ga11 Ga 0.62847 0.67851 0.06642 1.00000
  Ga12 Ga 0.06092 0.74198 0.41662 1.00000
  Ga13 Ga 0.68106 0.93908 0.41662 1.00000
  Ga14 Ga 0.05004 0.37153 0.06642 1.00000
  Sn1 Sn 0.33333 0.66667 0.25242 1.00000
  Sn2 Sn 0.66667 0.33333 0.74758 1.00000

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