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CaSnRu

Alexandria ALEX

Alex-ID: agm002142001 · Space group: C2/m (#12)

Basic Information

Formula
CaSnRu
Alex-ID
agm002142001
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.53
ų
Cell a
4.3981
Å
Cell b
5.4495
Å
Cell c
6.6535
Å
α angle
102.43
°
β angle
109.30
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSnRu
Ru
2.00 · 33.3%
Ca
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-0.2618
eV/atom
Corrected total energy
-32.1323
eV
Raw total energy
-32.1323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0881
eV
DOS at Fermi level
3.0588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8961_spg74

Decomposition

CaSn Ru

Computed at

2023-03-24 17:45:13.175917

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: agm002142001).

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 agm002142001
data_agm002142001
_cell_length_a     4.39806
_cell_length_b     5.44946
_cell_length_c     6.65350
_cell_angle_alpha  102.43344
_cell_angle_beta   109.30212
_cell_angle_gamma  90.01659
_cell_volume       146.52880
_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
  Ru1 Ru 0.21679 0.40555 0.42757 1.00000
  Ru2 Ru 0.79094 0.59003 0.57570 1.00000
  Ca1 Ca 0.87922 0.16168 0.75210 1.00000
  Ca2 Ca 0.12851 0.83390 0.25112 1.00000
  Sn1 Sn 0.58382 0.30616 0.16177 1.00000
  Sn2 Sn 0.42386 0.68922 0.84144 1.00000
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