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Ba4Tm(RhO4)3

Alexandria ALEX

Alex-ID: agm043824565 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Tm(RhO4)3
Alex-ID
agm043824565
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
300.15
ų
Cell a
10.5059
Å
Cell b
10.5059
Å
Cell c
10.5059
Å
α angle
32.65
°
β angle
32.65
°
γ angle
32.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tm(RhO4)3
Ba
4.00 · 20.0%
Tm
1.00 · 5.0%
Rh
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.3959
eV/atom
Corrected total energy
-141.6333
eV
Raw total energy
-133.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9281
Total magnetisation
4.0725
μB

Additional Information

Prototype ID

AB3C4D12_44_spg166

Decomposition

BaRhO3 Ba3TmRh2O9

Computed at

2025-01-26 22:12:39

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: agm043824565).

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 agm043824565
data_agm043824565
_cell_length_a     10.50586
_cell_length_b     10.50586
_cell_length_c     10.50586
_cell_angle_alpha  32.64769
_cell_angle_beta   32.64769
_cell_angle_gamma  32.64769
_cell_volume       300.14657
_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
  Ba1 Ba 0.71250 0.71250 0.71250 1.00000
  Ba2 Ba 0.28750 0.28750 0.28750 1.00000
  Ba3 Ba 0.87316 0.87316 0.87316 1.00000
  Ba4 Ba 0.12684 0.12684 0.12684 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.41186 0.41186 0.41186 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.58814 0.58814 0.58814 1.00000
  O1 O 0.21549 0.21549 0.69528 1.00000
  O2 O 0.21549 0.69528 0.21549 1.00000
  O3 O 0.69528 0.21549 0.21549 1.00000
  O4 O 0.30472 0.78451 0.78451 1.00000
  O5 O 0.78451 0.78451 0.30472 1.00000
  O6 O 0.78451 0.30472 0.78451 1.00000
  O7 O 0.39007 0.39007 0.84970 1.00000
  O8 O 0.39007 0.84970 0.39007 1.00000
  O9 O 0.60993 0.15030 0.60993 1.00000
  O10 O 0.60993 0.60993 0.15030 1.00000
  O11 O 0.15030 0.60993 0.60993 1.00000
  O12 O 0.84970 0.39007 0.39007 1.00000
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