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Ac3HoRh2

Alexandria ALEX

Alex-ID: agm005692547 · Space group: C2/m (#12)

Basic Information

Formula
Ac3HoRh2
Alex-ID
agm005692547
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.91
ų
Cell a
4.3231
Å
Cell b
9.1565
Å
Cell c
11.0059
Å
α angle
79.54
°
β angle
78.67
°
γ angle
76.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3HoRh2
Ac
6.00 · 50.0%
Ho
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.5408
eV/atom
Corrected total energy
-69.7035
eV
Raw total energy
-69.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
11.2778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

Ho5Rh3 Ac2Rh Ac

Computed at

2023-08-24 13:50:14.595511

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: agm005692547).

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 agm005692547
data_agm005692547
_cell_length_a     4.32314
_cell_length_b     9.15649
_cell_length_c     11.00593
_cell_angle_alpha  79.54217
_cell_angle_beta   78.67347
_cell_angle_gamma  76.34533
_cell_volume       410.91130
_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 0.05982 0.07404 0.80631 1.00000
  Ac2 Ac 0.94018 0.92596 0.19369 1.00000
  Ac3 Ac 0.68352 0.68358 0.94938 1.00000
  Ac4 Ac 0.31648 0.31642 0.05062 1.00000
  Ac5 Ac 0.81755 0.80151 0.56339 1.00000
  Ac6 Ac 0.18245 0.19849 0.43661 1.00000
  Ho1 Ho 0.44480 0.42162 0.68878 1.00000
  Ho2 Ho 0.55520 0.57838 0.31122 1.00000
  Rh1 Rh 0.87612 0.38974 0.85802 1.00000
  Rh2 Rh 0.12388 0.61026 0.14198 1.00000
  Rh3 Rh 0.62437 0.13024 0.62102 1.00000
  Rh4 Rh 0.37563 0.86976 0.37898 1.00000
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