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Ca2SmRhO6

Alexandria ALEX

Alex-ID: agm004968985 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ca2SmRhO6
Alex-ID
agm004968985
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
269.85
ų
Cell a
5.6442
Å
Cell b
5.8822
Å
Cell c
8.1292
Å
α angle
90.00
°
β angle
91.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SmRhO6
Ca
4.00 · 20.0%
Sm
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-2.6642
eV/atom
Corrected total energy
-144.9408
eV
Raw total energy
-136.5133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
7.7828
Total magnetisation
4.0563
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Ca6RhO8 Sm5(RhO6)2 Ca3RhO6 CaRhO3

Computed at

2022-07-29 09:18:37.079944

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: agm004968985).

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 agm004968985
data_agm004968985
_cell_length_a     5.64418
_cell_length_b     5.88223
_cell_length_c     8.12921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.99832
_cell_angle_gamma  90.00000
_cell_volume       269.85178
_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 0.01958 0.94178 0.25119 1.00000
  Ca2 Ca 0.51958 0.55822 0.75119 1.00000
  Ca3 Ca 0.98042 0.05822 0.74881 1.00000
  Ca4 Ca 0.48042 0.44178 0.24881 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  O1 O 0.28312 0.68430 0.05889 1.00000
  O2 O 0.78312 0.81570 0.55889 1.00000
  O3 O 0.71688 0.31570 0.94111 1.00000
  O4 O 0.21688 0.18430 0.44111 1.00000
  O5 O 0.32418 0.71885 0.43165 1.00000
  O6 O 0.82418 0.78115 0.93165 1.00000
  O7 O 0.67582 0.28115 0.56835 1.00000
  O8 O 0.17582 0.21885 0.06835 1.00000
  O9 O 0.88146 0.55056 0.22865 1.00000
  O10 O 0.38146 0.94944 0.72865 1.00000
  O11 O 0.11854 0.44944 0.77135 1.00000
  O12 O 0.61854 0.05056 0.27135 1.00000
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