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Ca5Sn11Rh6

Alexandria ALEX

Alex-ID: agm008604528 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca5Sn11Rh6
Alex-ID
agm008604528
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
502.02
ų
Cell a
10.6532
Å
Cell b
10.6532
Å
Cell c
4.4275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Sn11Rh6
Ca
5.00 · 22.7%
Sn
11.00 · 50.0%
Rh
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.5714
eV/atom
Corrected total energy
-110.7199
eV
Raw total energy
-110.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.6769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Ca4Sn6Rh7 Ca(Sn3Rh2)2 CaSn2Rh

Computed at

2024-05-09 12:15:46.195191

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: agm008604528).

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 agm008604528
data_agm008604528
_cell_length_a     10.65322
_cell_length_b     10.65322
_cell_length_c     4.42750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  87.54603
_cell_volume       502.02154
_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 0.30774 0.03383 0.50000 1.00000
  Ca2 Ca 0.03383 0.30774 0.50000 1.00000
  Ca3 Ca 0.96617 0.69226 0.50000 1.00000
  Ca4 Ca 0.69226 0.96617 0.50000 1.00000
  Ca5 Ca 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.69521 0.30479 0.50000 1.00000
  Sn2 Sn 0.30479 0.69521 0.50000 1.00000
  Sn3 Sn 0.72576 0.72576 0.00000 1.00000
  Sn4 Sn 0.46392 0.85523 0.00000 1.00000
  Sn5 Sn 0.83992 0.16008 0.00000 1.00000
  Sn6 Sn 0.16008 0.83992 0.00000 1.00000
  Sn7 Sn 0.53608 0.14477 0.00000 1.00000
  Sn8 Sn 0.27424 0.27424 0.00000 1.00000
  Sn9 Sn 0.14477 0.53608 0.00000 1.00000
  Sn10 Sn 0.00000 0.00000 0.50000 1.00000
  Sn11 Sn 0.85523 0.46392 0.00000 1.00000
  Rh1 Rh 0.90408 0.90408 0.00000 1.00000
  Rh2 Rh 0.73579 0.54821 0.50000 1.00000
  Rh3 Rh 0.26421 0.45179 0.50000 1.00000
  Rh4 Rh 0.09592 0.09592 0.00000 1.00000
  Rh5 Rh 0.54821 0.73579 0.50000 1.00000
  Rh6 Rh 0.45179 0.26421 0.50000 1.00000
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