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Ca2In2SnRh5

Alexandria ALEX

Alex-ID: agm005137604 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2In2SnRh5
Alex-ID
agm005137604
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
386.79
ų
Cell a
3.6401
Å
Cell b
10.3083
Å
Cell c
10.3083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2In2SnRh5
Ca
4.00 · 20.0%
In
4.00 · 20.0%
Sn
2.00 · 10.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.3809
eV/atom
Corrected total energy
-108.2240
eV
Raw total energy
-108.2240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ca2SnRh3 CaSn2Rh3 CaIn5Rh6

Computed at

2022-07-14 17:03:12.364372

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: agm005137604).

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 agm005137604
data_agm005137604
_cell_length_a     3.64005
_cell_length_b     10.30829
_cell_length_c     10.30829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.79499
_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 0.00000 0.66885 0.16885 1.00000
  Ca2 Ca 0.00000 0.33115 0.83115 1.00000
  Ca3 Ca 0.00000 0.16885 0.33115 1.00000
  Ca4 Ca 0.00000 0.83115 0.66885 1.00000
  In1 In 0.00000 0.13106 0.63106 1.00000
  In2 In 0.00000 0.86894 0.36894 1.00000
  In3 In 0.00000 0.63106 0.86894 1.00000
  In4 In 0.00000 0.36894 0.13106 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.19221 0.05993 1.00000
  Rh2 Rh 0.50000 0.80779 0.94007 1.00000
  Rh3 Rh 0.50000 0.05993 0.80779 1.00000
  Rh4 Rh 0.50000 0.69221 0.44007 1.00000
  Rh5 Rh 0.50000 0.94007 0.19221 1.00000
  Rh6 Rh 0.50000 0.30779 0.55993 1.00000
  Rh7 Rh 0.50000 0.55993 0.69221 1.00000
  Rh8 Rh 0.50000 0.44007 0.30779 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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