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HEAS Data Platform · Materials Science Database

Sc2MnRhO6

Alexandria ALEX

Alex-ID: agm004951963 · Space group: P1 (#1)

Basic Information

Formula
Sc2MnRhO6
Alex-ID
agm004951963
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.46
ų
Cell a
5.3341
Å
Cell b
5.2834
Å
Cell c
5.5687
Å
α angle
62.84
°
β angle
63.24
°
γ angle
58.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2MnRhO6
Sc
2.00 · 20.0%
Mn
1.00 · 10.0%
Rh
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-2.7117
eV/atom
Corrected total energy
-86.0508
eV
Raw total energy
-80.1562
eV

Electronic Structure

Indirect band gap
0.2811
eV
Direct band gap
0.2819
eV
DOS at Fermi level
0.2736
Total magnetisation
3.9994
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Mn3O4 Mn3Rh3O8 Sc2O3 RhO2

Computed at

2022-07-31 04:27:34.402189

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: agm004951963).

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 agm004951963
data_agm004951963
_cell_length_a     5.33411
_cell_length_b     5.28339
_cell_length_c     5.56866
_cell_angle_alpha  62.84217
_cell_angle_beta   63.23608
_cell_angle_gamma  58.63059
_cell_volume       114.45548
_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
  Sc1 Sc 0.52522 0.52943 0.43001 1.00000
  Sc2 Sc 0.02267 0.01948 0.94460 1.00000
  Mn1 Mn 0.80942 0.81332 0.56016 1.00000
  Rh1 Rh 0.32116 0.31884 0.03654 1.00000
  O1 O 0.60712 0.20548 0.26220 1.00000
  O2 O 0.21832 0.93075 0.24909 1.00000
  O3 O 0.92524 0.60771 0.26180 1.00000
  O4 O 0.41642 0.70730 0.76013 1.00000
  O5 O 0.71130 0.10254 0.75665 1.00000
  O6 O 0.10472 0.42675 0.75401 1.00000
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