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AcHo2Rh3

Alexandria ALEX

Alex-ID: agm016200217 · Space group: Cmmm (#65)

Basic Information

Formula
AcHo2Rh3
Alex-ID
agm016200217
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
260.22
ų
Cell a
7.7905
Å
Cell b
7.7905
Å
Cell c
7.2169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHo2Rh3
Ac
2.00 · 16.7%
Ho
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.7288
eV/atom
Corrected total energy
-79.3858
eV
Raw total energy
-79.3858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
7.9118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

HoRh AcRh

Computed at

2025-04-14 06:21:35

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: agm016200217).

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 agm016200217
data_agm016200217
_cell_length_a     7.79047
_cell_length_b     7.79047
_cell_length_c     7.21685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.55159
_cell_volume       260.21574
_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 0.33560 0.66440 0.50000 1.00000
  Ac2 Ac 0.66440 0.33560 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.33439 0.66561 0.00000 1.00000
  Ho4 Ho 0.66561 0.33439 0.00000 1.00000
  Rh1 Rh 0.83921 0.16079 0.22748 1.00000
  Rh2 Rh 0.50000 0.50000 0.76292 1.00000
  Rh3 Rh 0.16079 0.83921 0.77252 1.00000
  Rh4 Rh 0.83921 0.16079 0.77252 1.00000
  Rh5 Rh 0.16079 0.83921 0.22748 1.00000
  Rh6 Rh 0.50000 0.50000 0.23708 1.00000
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