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Sr2Ca3Rh2

Alexandria ALEX

Alex-ID: agm024690179 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ca3Rh2
Alex-ID
agm024690179
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.57
ų
Cell a
7.4468
Å
Cell b
7.4468
Å
Cell c
7.6050
Å
α angle
75.73
°
β angle
104.27
°
γ angle
145.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Rh2
Sr
2.00 · 28.6%
Ca
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.2345
eV/atom
Corrected total energy
-25.7297
eV
Raw total energy
-25.7297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
4.7469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Sr5Rh2 Ca5Rh2

Computed at

2025-06-09 09:16:05

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: agm024690179).

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 agm024690179
data_agm024690179
_cell_length_a     7.44679
_cell_length_b     7.44679
_cell_length_c     7.60501
_cell_angle_alpha  75.72870
_cell_angle_beta   104.27130
_cell_angle_gamma  145.87833
_cell_volume       228.57175
_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 0.30203 0.69797 0.71058 1.00000
  Sr2 Sr 0.69797 0.30203 0.28942 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.42107 0.57893 0.31060 1.00000
  Ca3 Ca 0.57893 0.42107 0.68940 1.00000
  Rh1 Rh 0.92767 0.07233 0.58978 1.00000
  Rh2 Rh 0.07233 0.92767 0.41022 1.00000
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