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Sr2Ca2CeRh2

Alexandria ALEX

Alex-ID: agm024440965 · Space group: Immm (#71)

Basic Information

Formula
Sr2Ca2CeRh2
Alex-ID
agm024440965
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.00
ų
Cell a
9.8493
Å
Cell b
9.8493
Å
Cell c
6.4218
Å
α angle
71.47
°
β angle
108.53
°
γ angle
156.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca2CeRh2
Sr
2.00 · 28.6%
Ca
2.00 · 28.6%
Ce
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.3566
eV/atom
Corrected total energy
-30.5160
eV
Raw total energy
-30.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.6753
Total magnetisation
0.3872
μB

Additional Information

Prototype ID

AB2C2D2_59_spg2

Decomposition

Ca3Rh Sr6Rh CeRh

Computed at

2025-06-09 03:23:07

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: agm024440965).

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 agm024440965
data_agm024440965
_cell_length_a     9.84934
_cell_length_b     9.84934
_cell_length_c     6.42176
_cell_angle_alpha  71.46793
_cell_angle_beta   108.53207
_cell_angle_gamma  156.81471
_cell_volume       231.99920
_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 0.67894 0.32106 0.67932 1.00000
  Sr2 Sr 0.32106 0.67894 0.32068 1.00000
  Ca1 Ca 0.10114 0.89886 0.10136 1.00000
  Ca2 Ca 0.89886 0.10114 0.89864 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.49835 0.50165 0.21526 1.00000
  Rh2 Rh 0.50165 0.49835 0.78474 1.00000
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