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Ca4Sn16Ru3

Alexandria ALEX

Alex-ID: agm008196993 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca4Sn16Ru3
Alex-ID
agm008196993
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
573.94
ų
Cell a
6.7292
Å
Cell b
6.7292
Å
Cell c
12.6747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Sn16Ru3
Ca
4.00 · 17.4%
Sn
16.00 · 69.6%
Ru
3.00 · 13.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.2822
eV/atom
Corrected total energy
-106.3725
eV
Raw total energy
-106.3725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C16_25_spg2

Decomposition

CaSn3 Sn7Ru3 CaSn

Computed at

2024-04-21 10:27:10.987988

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: agm008196993).

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 agm008196993
data_agm008196993
_cell_length_a     6.72919
_cell_length_b     6.72919
_cell_length_c     12.67472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       573.93611
_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
  Ca1 Ca 0.50000 0.00000 0.79940 1.00000
  Ca2 Ca 0.00000 0.50000 0.20060 1.00000
  Ca3 Ca 0.00000 0.50000 0.79940 1.00000
  Ca4 Ca 0.50000 0.00000 0.20060 1.00000
  Sn1 Sn 0.00000 0.00000 0.78252 1.00000
  Sn2 Sn 0.27941 0.27941 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.79213 1.00000
  Sn4 Sn 0.72059 0.27941 0.00000 1.00000
  Sn5 Sn 0.50000 0.50000 0.20787 1.00000
  Sn6 Sn 0.72059 0.72059 0.00000 1.00000
  Sn7 Sn 0.00000 0.00000 0.21748 1.00000
  Sn8 Sn 0.74872 0.74872 0.61849 1.00000
  Sn9 Sn 0.74872 0.25128 0.38151 1.00000
  Sn10 Sn 0.25128 0.25128 0.61849 1.00000
  Sn11 Sn 0.25128 0.74872 0.38151 1.00000
  Sn12 Sn 0.27941 0.72059 0.00000 1.00000
  Sn13 Sn 0.74872 0.74872 0.38151 1.00000
  Sn14 Sn 0.74872 0.25128 0.61849 1.00000
  Sn15 Sn 0.25128 0.25128 0.38151 1.00000
  Sn16 Sn 0.25128 0.74872 0.61849 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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