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Ac3Hg2Rh

Alexandria ALEX

Alex-ID: agm005691368 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Hg2Rh
Alex-ID
agm005691368
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.09
ų
Cell a
7.9987
Å
Cell b
8.3060
Å
Cell c
7.5654
Å
α angle
82.13
°
β angle
58.09
°
γ angle
74.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Hg2Rh
Ac
6.00 · 50.0%
Hg
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.5018
eV/atom
Corrected total energy
-46.8189
eV
Raw total energy
-46.8189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
8.5301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ac2HgRh AcHg

Computed at

2023-08-24 14:37:55.763569

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: agm005691368).

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 agm005691368
data_agm005691368
_cell_length_a     7.99869
_cell_length_b     8.30599
_cell_length_c     7.56544
_cell_angle_alpha  82.12787
_cell_angle_beta   58.08686
_cell_angle_gamma  74.98400
_cell_volume       412.08535
_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 0.55581 0.22581 0.36178 1.00000
  Ac2 Ac 0.69642 0.80355 0.00000 1.00000
  Ac3 Ac 0.44419 0.77419 0.63822 1.00000
  Ac4 Ac 0.08241 0.77419 0.36178 1.00000
  Ac5 Ac 0.91759 0.22581 0.63822 1.00000
  Ac6 Ac 0.30358 0.19645 1.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.86855 0.50000 0.26289 1.00000
  Hg4 Hg 0.13145 0.50000 0.73711 1.00000
  Rh1 Rh 0.32552 1.00000 0.34896 1.00000
  Rh2 Rh 0.67448 0.00000 0.65104 1.00000
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