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Sr3(CaRh)2

Alexandria ALEX

Alex-ID: agm009205362 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(CaRh)2
Alex-ID
agm009205362
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.52
ų
Cell a
6.6304
Å
Cell b
6.6304
Å
Cell c
9.1552
Å
α angle
68.19
°
β angle
111.81
°
γ angle
142.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(CaRh)2
Sr
3.00 · 42.9%
Ca
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.2471
eV/atom
Corrected total energy
-25.5049
eV
Raw total energy
-25.5049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
3.3993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

Sr5Rh2 Ca5Rh2

Computed at

2025-02-04 08:57:04

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: agm009205362).

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 agm009205362
data_agm009205362
_cell_length_a     6.63045
_cell_length_b     6.63045
_cell_length_c     9.15520
_cell_angle_alpha  68.18913
_cell_angle_beta   111.81087
_cell_angle_gamma  142.47046
_cell_volume       225.51896
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.66551 0.33449 0.79667 1.00000
  Sr3 Sr 0.33449 0.66551 0.20333 1.00000
  Ca1 Ca 0.13347 0.86653 0.42999 1.00000
  Ca2 Ca 0.86653 0.13347 0.57001 1.00000
  Rh1 Rh 0.67042 0.32958 0.23605 1.00000
  Rh2 Rh 0.32958 0.67042 0.76395 1.00000
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