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AlSbRhO6

Alexandria ALEX

Alex-ID: agm063963367 · Space group: P4_2nm (#102)

Basic Information

Formula
AlSbRhO6
Alex-ID
agm063963367
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
192.96
ų
Cell a
4.5828
Å
Cell b
4.5828
Å
Cell c
9.1878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSbRhO6
Al
2.00 · 11.1%
Sb
2.00 · 11.1%
Rh
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-2.0751
eV/atom
Corrected total energy
-127.2884
eV
Raw total energy
-118.8609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5697
Total magnetisation
2.0744
μB

Additional Information

Prototype ID

ABCD6_366_spg102

Decomposition

AlSbO4 RhO2

Computed at

2024-12-20 03:17:23

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: agm063963367).

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 agm063963367
data_agm063963367
_cell_length_a     4.58277
_cell_length_b     4.58277
_cell_length_c     9.18782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.96027
_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
  Al1 Al 0.00000 0.00000 0.83430 1.00000
  Al2 Al 0.50000 0.50000 0.33430 1.00000
  Sb1 Sb 0.00000 0.00000 0.50060 1.00000
  Sb2 Sb 0.50000 0.50000 0.00060 1.00000
  Rh1 Rh 0.00000 0.00000 0.16665 1.00000
  Rh2 Rh 0.50000 0.50000 0.66665 1.00000
  O1 O 0.68948 0.31052 0.49257 1.00000
  O2 O 0.31052 0.68948 0.49257 1.00000
  O3 O 0.81052 0.81052 0.99257 1.00000
  O4 O 0.18948 0.18948 0.99257 1.00000
  O5 O 0.69138 0.30862 0.17298 1.00000
  O6 O 0.30862 0.69138 0.17298 1.00000
  O7 O 0.80862 0.80862 0.67298 1.00000
  O8 O 0.19138 0.19138 0.67298 1.00000
  O9 O 0.29891 0.70109 0.83368 1.00000
  O10 O 0.70109 0.29891 0.83368 1.00000
  O11 O 0.20109 0.20109 0.33368 1.00000
  O12 O 0.79891 0.79891 0.33368 1.00000
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