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AcHo(H4Rh)2

Alexandria ALEX

Alex-ID: agm004895046 · Space group: R-3 (#148)

Basic Information

Formula
AcHo(H4Rh)2
Alex-ID
agm004895046
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
132.64
ų
Cell a
4.9477
Å
Cell b
4.9477
Å
Cell c
6.8777
Å
α angle
68.92
°
β angle
68.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHo(H4Rh)2
Ac
1.00 · 8.3%
Ho
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2456
eV/atom
Formation energy
-0.3981
eV/atom
Corrected total energy
-54.0852
eV
Raw total energy
-54.0852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

HoH3Rh AcH4Rh AcH6Rh

Computed at

2023-01-01 22:27:12.242977

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: agm004895046).

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 agm004895046
data_agm004895046
_cell_length_a     4.94771
_cell_length_b     4.94771
_cell_length_c     6.87773
_cell_angle_alpha  68.91879
_cell_angle_beta   68.91879
_cell_angle_gamma  60.00000
_cell_volume       132.63778
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18682 0.18682 0.43953 1.00000
  H2 H 0.56607 0.36348 0.16997 1.00000
  H3 H 0.81318 0.81318 0.56047 1.00000
  H4 H 0.90047 0.56607 0.16997 1.00000
  H5 H 0.09953 0.43393 0.83003 1.00000
  H6 H 0.36348 0.90047 0.16997 1.00000
  H7 H 0.63652 0.09953 0.83003 1.00000
  H8 H 0.43393 0.63652 0.83003 1.00000
  Rh1 Rh 0.27297 0.27297 0.18110 1.00000
  Rh2 Rh 0.72703 0.72703 0.81890 1.00000
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