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Sr4Tm2SbRhO12

Alexandria ALEX

Alex-ID: agm011348827 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr4Tm2SbRhO12
Alex-ID
agm011348827
Elements
5
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.13
ų
Cell a
5.7964
Å
Cell b
5.8001
Å
Cell c
10.1433
Å
α angle
73.65
°
β angle
73.70
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tm2SbRhO12
Sr
4.00 · 20.0%
Tm
2.00 · 10.0%
Sb
1.00 · 5.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.9399
eV/atom
Corrected total energy
-145.4704
eV
Raw total energy
-137.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0623
eV
DOS at Fermi level
4.0869
Total magnetisation
2.0333
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Sr2TmRhO6 Sr2TmSbO6

Computed at

2024-12-04 16:25:01.628607

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: agm011348827).

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 agm011348827
data_agm011348827
_cell_length_a     5.79640
_cell_length_b     5.80006
_cell_length_c     10.14331
_cell_angle_alpha  73.65105
_cell_angle_beta   73.70362
_cell_angle_gamma  60.30029
_cell_volume       280.13275
_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 0.12489 0.12583 0.12705 1.00000
  Sr2 Sr 0.63215 0.63311 0.61142 1.00000
  Sr3 Sr 0.36785 0.36689 0.38858 1.00000
  Sr4 Sr 0.87511 0.87417 0.87295 1.00000
  Tm1 Tm 0.74865 0.74873 0.24708 1.00000
  Tm2 Tm 0.25135 0.25127 0.75292 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.91090 0.91266 0.34988 1.00000
  O2 O 0.42611 0.42875 0.83714 1.00000
  O3 O 0.57389 0.57125 0.16286 1.00000
  O4 O 0.08910 0.08734 0.65012 1.00000
  O5 O 0.11689 0.59892 0.09408 1.00000
  O6 O 0.62440 0.10000 0.60186 1.00000
  O7 O 0.37560 0.90000 0.39814 1.00000
  O8 O 0.88311 0.40108 0.90592 1.00000
  O9 O 0.89688 0.37682 0.39954 1.00000
  O10 O 0.39777 0.88446 0.90741 1.00000
  O11 O 0.60223 0.11554 0.09259 1.00000
  O12 O 0.10312 0.62318 0.60046 1.00000
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