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MgTaRhO6

Alexandria ALEX

Alex-ID: agm005102071 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
MgTaRhO6
Alex-ID
agm005102071
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
206.16
ų
Cell a
4.7242
Å
Cell b
4.7242
Å
Cell c
9.2371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTaRhO6
Mg
2.00 · 11.1%
Ta
2.00 · 11.1%
Rh
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-2.3498
eV/atom
Corrected total energy
-143.3920
eV
Raw total energy
-134.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
12.3546
Total magnetisation
3.0534
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

MgTa2O6 Mg4Ta2O9 MgO8 RhO2

Computed at

2022-08-09 14:24:58.776513

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: agm005102071).

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 agm005102071
data_agm005102071
_cell_length_a     4.72421
_cell_length_b     4.72421
_cell_length_c     9.23713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99956
_cell_volume       206.15540
_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
  Mg1 Mg 0.50000 0.50000 0.50171 1.00000
  Mg2 Mg 0.00000 0.00000 0.00170 1.00000
  Ta1 Ta 0.50000 0.50000 0.16864 1.00000
  Ta2 Ta 0.00000 0.00000 0.66863 1.00000
  Rh1 Rh 0.50000 0.50000 0.83228 1.00000
  Rh2 Rh 0.00000 0.00000 0.33227 1.00000
  O1 O 0.18970 0.81030 0.49982 1.00000
  O2 O 0.81030 0.18970 0.49982 1.00000
  O3 O 0.31030 0.31030 0.99982 1.00000
  O4 O 0.68970 0.68970 0.99982 1.00000
  O5 O 0.20049 0.79951 0.17447 1.00000
  O6 O 0.79951 0.20049 0.17447 1.00000
  O7 O 0.29951 0.29951 0.67448 1.00000
  O8 O 0.70049 0.70049 0.67448 1.00000
  O9 O 0.79471 0.20529 0.82440 1.00000
  O10 O 0.20529 0.79471 0.82440 1.00000
  O11 O 0.70529 0.70529 0.32439 1.00000
  O12 O 0.29471 0.29471 0.32439 1.00000
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