Navigation

HEAS Data Platform · Materials Science Database

Mg2Rh(AuO2)3

Alexandria ALEX

Alex-ID: agm017362539 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Rh(AuO2)3
Alex-ID
agm017362539
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.12
ų
Cell a
5.3625
Å
Cell b
5.3625
Å
Cell c
6.4167
Å
α angle
81.95
°
β angle
98.05
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Rh(AuO2)3
Mg
2.00 · 16.7%
Rh
1.00 · 8.3%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5056
eV/atom
Corrected total energy
-68.1898
eV
Raw total energy
-63.9760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.8481
Total magnetisation
0.8302
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Mg2Rh(AuO2)3

Computed at

2024-12-20 03:57:10

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: agm017362539).

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 agm017362539
data_agm017362539
_cell_length_a     5.36246
_cell_length_b     5.36246
_cell_length_c     6.41666
_cell_angle_alpha  81.95019
_cell_angle_beta   98.04981
_cell_angle_gamma  59.84068
_cell_volume       153.12350
_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 0.66686 0.66686 0.50000 1.00000
  Mg2 Mg 0.33314 0.33314 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.84074 0.84074 0.00000 1.00000
  Au2 Au 0.15926 0.15926 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  O1 O 0.73220 0.94253 0.66895 1.00000
  O2 O 0.61916 0.38084 0.33099 1.00000
  O3 O 0.26780 0.05747 0.33105 1.00000
  O4 O 0.05747 0.26780 0.66895 1.00000
  O5 O 0.38084 0.61916 0.66901 1.00000
  O6 O 0.94253 0.73220 0.33105 1.00000
Get direct link