Cd16Fe3Sn4

Alexandria ALEX

Alex-ID: agm008244331 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Cd16Fe3Sn4

Alex-ID

agm008244331

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

535.13

Å³

Cell a

6.5163

Cell b

6.5163

Cell c

12.6026

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd16Fe3Sn4

16.00 · 69.6%

3.00 · 13.0%

4.00 · 17.4%

Energy & Stability

Energy above hull

0.2271

eV/atom

Formation energy

0.2267

eV/atom

Corrected total energy

-50.9631

Raw total energy

-50.9631

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.2441

Total magnetisation

7.5635

μB

Additional Information

Prototype ID

A3B4C16_6_spg123

Decomposition

FeSn Cd Sn

Computed at

2024-07-18 04:33:01.196947

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: agm008244331).

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 agm008244331
data_agm008244331
_cell_length_a     6.51626
_cell_length_b     6.51626
_cell_length_c     12.60260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       535.12687
_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 0.00000 0.00000 0.78836 1.00000
  Cd2 Cd 0.27810 0.27810 0.00000 1.00000
  Cd3 Cd 0.50000 0.50000 0.79729 1.00000
  Cd4 Cd 0.72190 0.27810 0.00000 1.00000
  Cd5 Cd 0.50000 0.50000 0.20271 1.00000
  Cd6 Cd 0.72190 0.72190 0.00000 1.00000
  Cd7 Cd 0.00000 0.00000 0.21164 1.00000
  Cd8 Cd 0.74949 0.74949 0.61864 1.00000
  Cd9 Cd 0.74949 0.25051 0.38136 1.00000
  Cd10 Cd 0.25051 0.25051 0.61864 1.00000
  Cd11 Cd 0.25051 0.74949 0.38136 1.00000
  Cd12 Cd 0.27810 0.72190 0.00000 1.00000
  Cd13 Cd 0.74949 0.74949 0.38136 1.00000
  Cd14 Cd 0.74949 0.25051 0.61864 1.00000
  Cd15 Cd 0.25051 0.25051 0.38136 1.00000
  Cd16 Cd 0.25051 0.74949 0.61864 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.00000 0.80154 1.00000
  Sn2 Sn 0.00000 0.50000 0.19846 1.00000
  Sn3 Sn 0.00000 0.50000 0.80154 1.00000
  Sn4 Sn 0.50000 0.00000 0.19846 1.00000

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