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SrCdRh

Alexandria ALEX

Alex-ID: agm002243997 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
SrCdRh
Alex-ID
agm002243997
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
214.93
ų
Cell a
4.4895
Å
Cell b
7.4350
Å
Cell c
7.4350
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCdRh
Sr
3.00 · 33.3%
Rh
3.00 · 33.3%
Cd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-32.4758
eV
Raw total energy
-32.4758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.6724
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Sr2CdRh2 SrCd2Rh

Computed at

2018-07-08 22:32:14

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: agm002243997).

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 agm002243997
data_agm002243997
_cell_length_a     4.48953
_cell_length_b     7.43499
_cell_length_c     7.43499
_cell_angle_alpha  120.00107
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.92553
_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
  Sr1 Sr 0.00000 0.58675 0.58675 1.00000
  Sr2 Sr 0.00000 0.41325 0.00001 1.00000
  Sr3 Sr 0.00000 0.00001 0.41325 1.00000
  Rh1 Rh 0.50000 0.33334 0.66667 1.00000
  Rh2 Rh 0.50000 0.66667 0.33334 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.24295 0.24295 1.00000
  Cd2 Cd 0.50000 0.75705 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.75705 1.00000
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