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Ho2MgRhO6

Alexandria ALEX

Alex-ID: agm002365415 · Space group: C2/m (#12)

Basic Information

Formula
Ho2MgRhO6
Alex-ID
agm002365415
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.19
ų
Cell a
5.5443
Å
Cell b
5.4720
Å
Cell c
5.5171
Å
α angle
60.31
°
β angle
59.09
°
γ angle
60.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2MgRhO6
Mg
1.00 · 10.0%
Rh
1.00 · 10.0%
Ho
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-2.9137
eV/atom
Corrected total energy
-76.9888
eV
Raw total energy
-72.7751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.4114
Total magnetisation
1.0303
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Ho2Rh2O7 MgO Ho2O3

Computed at

2019-02-16 10:44:03

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: agm002365415).

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 agm002365415
data_agm002365415
_cell_length_a     5.54426
_cell_length_b     5.47205
_cell_length_c     5.51711
_cell_angle_alpha  60.31265
_cell_angle_beta   59.09494
_cell_angle_gamma  60.45172
_cell_volume       118.19001
_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 0.49998 0.50000 1.00000
  Rh1 Rh 1.00000 0.99999 0.00000 1.00000
  Ho1 Ho 0.78381 0.74999 0.71647 1.00000
  Ho2 Ho 0.21619 0.24994 0.28353 1.00000
  O1 O 0.36672 0.75884 0.11601 1.00000
  O2 O 0.82302 0.17696 0.32319 1.00000
  O3 O 0.17638 0.32360 0.67743 1.00000
  O4 O 0.63328 0.24118 0.88399 1.00000
  O5 O 0.82363 0.67637 0.32256 1.00000
  O6 O 0.17697 0.82299 0.67682 1.00000
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