Cd6Sn(P2Br3)2

Alexandria ALEX

Alex-ID: agm021294516 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

Cd6Sn(P2Br3)2

Alex-ID

agm021294516

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

1,880.22

Å³

Cell a

12.3425

Cell b

12.3425

Cell c

12.3425

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd6Sn(P2Br3)2

24.00 · 35.3%

4.00 · 5.9%

16.00 · 23.5%

24.00 · 35.3%

Energy & Stability

Energy above hull

0.0087

eV/atom

Formation energy

-0.4962

eV/atom

Corrected total energy

-198.6257

Raw total energy

-198.6257

Electronic Structure

Indirect band gap

1.9534

Direct band gap

1.9534

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6D6_2_spg198

Decomposition

CdSnP2 Cd7(P2Br3)2 CdBr2

Computed at

2025-01-19 04:07:21

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: agm021294516).

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 agm021294516
data_agm021294516
_cell_length_a     12.34249
_cell_length_b     12.34249
_cell_length_c     12.34249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1880.21702
_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 0.97883 0.00786 0.75594 1.00000
  Cd2 Cd 0.97800 0.75892 0.47264 1.00000
  Cd3 Cd 0.52117 0.99214 0.25594 1.00000
  Cd4 Cd 0.49214 0.24406 0.47883 1.00000
  Cd5 Cd 0.74406 0.02117 0.50786 1.00000
  Cd6 Cd 0.25594 0.52117 0.99214 1.00000
  Cd7 Cd 0.99214 0.25594 0.52117 1.00000
  Cd8 Cd 0.02117 0.50786 0.74406 1.00000
  Cd9 Cd 0.02200 0.25892 0.02736 1.00000
  Cd10 Cd 0.52200 0.24108 0.97264 1.00000
  Cd11 Cd 0.50786 0.74406 0.02117 1.00000
  Cd12 Cd 0.24406 0.47883 0.49214 1.00000
  Cd13 Cd 0.25892 0.02736 0.02200 1.00000
  Cd14 Cd 0.00786 0.75594 0.97883 1.00000
  Cd15 Cd 0.52736 0.47800 0.74108 1.00000
  Cd16 Cd 0.47800 0.74108 0.52736 1.00000
  Cd17 Cd 0.02736 0.02200 0.25892 1.00000
  Cd18 Cd 0.75594 0.97883 0.00786 1.00000
  Cd19 Cd 0.74108 0.52736 0.47800 1.00000
  Cd20 Cd 0.47264 0.97800 0.75892 1.00000
  Cd21 Cd 0.24108 0.97264 0.52200 1.00000
  Cd22 Cd 0.47883 0.49214 0.24406 1.00000
  Cd23 Cd 0.75892 0.47264 0.97800 1.00000
  Cd24 Cd 0.97264 0.52200 0.24108 1.00000
  Sn1 Sn 0.72611 0.72611 0.72611 1.00000
  Sn2 Sn 0.77389 0.27389 0.22611 1.00000
  Sn3 Sn 0.22611 0.77389 0.27389 1.00000
  Sn4 Sn 0.27389 0.22611 0.77389 1.00000
  P1 P 0.44315 0.94315 0.55685 1.00000
  P2 P 0.55816 0.94184 0.05816 1.00000
  P3 P 0.95419 0.95419 0.95419 1.00000
  P4 P 0.54538 0.54538 0.54538 1.00000
  P5 P 0.94315 0.55685 0.44315 1.00000
  P6 P 0.44184 0.44184 0.44184 1.00000
  P7 P 0.45419 0.54581 0.04581 1.00000
  P8 P 0.04581 0.45419 0.54581 1.00000
  P9 P 0.55685 0.44315 0.94315 1.00000
  P10 P 0.94184 0.05816 0.55816 1.00000
  P11 P 0.05685 0.05685 0.05685 1.00000
  P12 P 0.45462 0.04538 0.95462 1.00000
  P13 P 0.05816 0.55816 0.94184 1.00000
  P14 P 0.95462 0.45462 0.04538 1.00000
  P15 P 0.04538 0.95462 0.45462 1.00000
  P16 P 0.54581 0.04581 0.45419 1.00000
  Br1 Br 0.02665 0.26000 0.29207 1.00000
  Br2 Br 0.52665 0.24000 0.70793 1.00000
  Br3 Br 0.74550 0.28959 0.45597 1.00000
  Br4 Br 0.04403 0.25450 0.78959 1.00000
  Br5 Br 0.71041 0.95597 0.75450 1.00000
  Br6 Br 0.28959 0.45597 0.74550 1.00000
  Br7 Br 0.25450 0.78959 0.04403 1.00000
  Br8 Br 0.74000 0.79207 0.47335 1.00000
  Br9 Br 0.70793 0.52665 0.24000 1.00000
  Br10 Br 0.79207 0.47335 0.74000 1.00000
  Br11 Br 0.75450 0.71041 0.95597 1.00000
  Br12 Br 0.24550 0.21041 0.54403 1.00000
  Br13 Br 0.45597 0.74550 0.28959 1.00000
  Br14 Br 0.97335 0.76000 0.20793 1.00000
  Br15 Br 0.24000 0.70793 0.52665 1.00000
  Br16 Br 0.76000 0.20793 0.97335 1.00000
  Br17 Br 0.47335 0.74000 0.79207 1.00000
  Br18 Br 0.78959 0.04403 0.25450 1.00000
  Br19 Br 0.29207 0.02665 0.26000 1.00000
  Br20 Br 0.54403 0.24550 0.21041 1.00000
  Br21 Br 0.95597 0.75450 0.71041 1.00000
  Br22 Br 0.26000 0.29207 0.02665 1.00000
  Br23 Br 0.20793 0.97335 0.76000 1.00000
  Br24 Br 0.21041 0.54403 0.24550 1.00000

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