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Sr3TmSc2(RhO6)2

Alexandria ALEX

Alex-ID: agm010789937 · Space group: P1 (#1)

Basic Information

Formula
Sr3TmSc2(RhO6)2
Alex-ID
agm010789937
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
254.70
ų
Cell a
5.5906
Å
Cell b
5.7186
Å
Cell c
7.9669
Å
α angle
90.09
°
β angle
90.30
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3TmSc2(RhO6)2
Sr
3.00 · 15.0%
Tm
1.00 · 5.0%
Sc
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.8651
eV/atom
Corrected total energy
-153.7072
eV
Raw total energy
-145.2797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
8.1805
Total magnetisation
3.0904
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Tm3ScO6 Sr2Rh3O8 Sr3ScRhO6 Sr2ScRhO6 Sc2O3

Computed at

2024-04-08 07:52:46

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: agm010789937).

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 agm010789937
data_agm010789937
_cell_length_a     5.59057
_cell_length_b     5.71865
_cell_length_c     7.96694
_cell_angle_alpha  90.09249
_cell_angle_beta   90.30064
_cell_angle_gamma  90.12434
_cell_volume       254.70242
_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 0.48761 0.45702 0.25010 1.00000
  Sr2 Sr 0.00880 0.96614 0.24854 1.00000
  Sr3 Sr 0.50594 0.54047 0.75125 1.00000
  Tm1 Tm 0.98450 0.06529 0.74885 1.00000
  Sc1 Sc 0.99941 0.50705 0.49938 1.00000
  Sc2 Sc 0.49948 0.99769 0.99918 1.00000
  Rh1 Rh 0.00458 0.50112 0.99587 1.00000
  Rh2 Rh 0.49552 0.99910 0.50547 1.00000
  O1 O 0.71593 0.27062 0.55055 1.00000
  O2 O 0.81442 0.79863 0.94131 1.00000
  O3 O 0.28989 0.70261 0.03262 1.00000
  O4 O 0.21179 0.20563 0.47185 1.00000
  O5 O 0.29849 0.71514 0.46540 1.00000
  O6 O 0.20577 0.21652 0.03093 1.00000
  O7 O 0.73163 0.27663 0.94987 1.00000
  O8 O 0.79698 0.80930 0.55939 1.00000
  O9 O 0.56559 0.00979 0.25753 1.00000
  O10 O 0.93054 0.51926 0.24272 1.00000
  O11 O 0.38265 0.98596 0.74615 1.00000
  O12 O 0.07047 0.45603 0.75303 1.00000
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