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CaSnRh

Alexandria ALEX

Alex-ID: agm002260433 · Space group: P2_13 (#198)

Basic Information

Formula
CaSnRh
Alex-ID
agm002260433
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
308.99
ų
Cell a
6.7606
Å
Cell b
6.7606
Å
Cell c
6.7606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSnRh
Ca
4.00 · 33.3%
Rh
4.00 · 33.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-0.5189
eV/atom
Corrected total energy
-59.6526
eV
Raw total energy
-59.6526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

CaSnRh

Computed at

2018-10-30 02:31:18

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: agm002260433).

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 agm002260433
data_agm002260433
_cell_length_a     6.76055
_cell_length_b     6.76055
_cell_length_c     6.76055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.99180
_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 0.19414 0.19414 0.19414 1.00000
  Ca2 Ca 0.69414 0.30586 0.80586 1.00000
  Ca3 Ca 0.30586 0.80586 0.69414 1.00000
  Ca4 Ca 0.80586 0.69414 0.30586 1.00000
  Rh1 Rh 0.45481 0.45481 0.45481 1.00000
  Rh2 Rh 0.04519 0.54519 0.95481 1.00000
  Rh3 Rh 0.95481 0.04519 0.54519 1.00000
  Rh4 Rh 0.54519 0.95481 0.04519 1.00000
  Sn1 Sn 0.30673 0.69327 0.19327 1.00000
  Sn2 Sn 0.19327 0.30673 0.69327 1.00000
  Sn3 Sn 0.69327 0.19327 0.30673 1.00000
  Sn4 Sn 0.80673 0.80673 0.80673 1.00000
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