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Sr3CaNb2(RhO6)2

Alexandria ALEX

Alex-ID: agm010789770 · Space group: P1 (#1)

Basic Information

Formula
Sr3CaNb2(RhO6)2
Alex-ID
agm010789770
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.78
ų
Cell a
5.6416
Å
Cell b
5.6687
Å
Cell c
7.9980
Å
α angle
90.05
°
β angle
90.02
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaNb2(RhO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Nb
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-2.7669
eV/atom
Corrected total energy
-156.7491
eV
Raw total energy
-148.3216
eV

Electronic Structure

Indirect band gap
0.8547
eV
Direct band gap
0.8930
eV
DOS at Fermi level
-0.1701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr3CaNb2O9 Sr2NbRhO6 Sr2Nb2O7 Ca(RhO2)2

Computed at

2024-04-22 22:13:44.948129

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: agm010789770).

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 agm010789770
data_agm010789770
_cell_length_a     5.64156
_cell_length_b     5.66872
_cell_length_c     7.99804
_cell_angle_alpha  90.05179
_cell_angle_beta   90.02393
_cell_angle_gamma  90.03879
_cell_volume       255.78073
_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 0.50654 0.46977 0.74872 1.00000
  Sr2 Sr 0.99563 0.97316 0.75056 1.00000
  Sr3 Sr 0.49594 0.52839 0.25110 1.00000
  Ca1 Ca 0.00559 0.03930 0.24831 1.00000
  Nb1 Nb 0.99951 0.49987 0.49809 1.00000
  Nb2 Nb 0.50063 0.99961 0.00227 1.00000
  Rh1 Rh 0.99967 0.50051 0.00151 1.00000
  Rh2 Rh 0.50025 0.99901 0.49836 1.00000
  O1 O 0.27986 0.28498 0.47161 1.00000
  O2 O 0.21299 0.79374 0.04382 1.00000
  O3 O 0.71084 0.71811 0.97095 1.00000
  O4 O 0.78585 0.21928 0.53355 1.00000
  O5 O 0.71699 0.71113 0.52586 1.00000
  O6 O 0.77959 0.21543 0.96725 1.00000
  O7 O 0.28388 0.27755 0.03277 1.00000
  O8 O 0.20509 0.78655 0.45541 1.00000
  O9 O 0.43990 0.00082 0.75396 1.00000
  O10 O 0.06039 0.51748 0.74603 1.00000
  O11 O 0.58083 0.99623 0.24787 1.00000
  O12 O 0.94004 0.46908 0.25201 1.00000
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