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Ac2HgRh3O8

Alexandria ALEX

Alex-ID: agm004670565 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ac2HgRh3O8
Alex-ID
agm004670565
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
216.64
ų
Cell a
6.6374
Å
Cell b
6.6374
Å
Cell c
6.8499
Å
α angle
61.03
°
β angle
61.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2HgRh3O8
Ac
2.00 · 14.3%
Hg
1.00 · 7.1%
Rh
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
-1.8328
eV/atom
Corrected total energy
-95.9574
eV
Raw total energy
-90.3391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Ac4Rh6O19 AcRhO3 Rh Hg

Computed at

2022-06-23 09:53:02.720653

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: agm004670565).

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 agm004670565
data_agm004670565
_cell_length_a     6.63736
_cell_length_b     6.63736
_cell_length_c     6.84989
_cell_angle_alpha  61.02865
_cell_angle_beta   61.02871
_cell_angle_gamma  59.99825
_cell_volume       216.63743
_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
  Ac1 Ac 0.11698 0.11698 0.64905 1.00000
  Ac2 Ac 0.50363 0.50363 0.48904 1.00000
  Hg1 Hg 0.87154 0.87154 0.38547 1.00000
  Rh1 Rh 0.50058 0.99763 0.00124 1.00000
  Rh2 Rh 0.99763 0.50058 0.00124 1.00000
  Rh3 Rh 0.50058 0.50058 0.00122 1.00000
  O1 O 0.27109 0.27109 0.18682 1.00000
  O2 O 0.72232 0.72232 0.83301 1.00000
  O3 O 0.24690 0.24690 0.81480 1.00000
  O4 O 0.69141 0.24684 0.81481 1.00000
  O5 O 0.24684 0.69141 0.81481 1.00000
  O6 O 0.75436 0.31454 0.17679 1.00000
  O7 O 0.31454 0.75436 0.17679 1.00000
  O8 O 0.75429 0.75429 0.17689 1.00000
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