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HoMg(ScRh2)2

Alexandria ALEX

Alex-ID: agm004806563 · Space group: R-3m (#166)

Basic Information

Formula
HoMg(ScRh2)2
Alex-ID
agm004806563
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.06
ų
Cell a
4.5854
Å
Cell b
4.5854
Å
Cell c
7.9787
Å
α angle
73.30
°
β angle
73.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMg(ScRh2)2
Ho
1.00 · 12.5%
Mg
1.00 · 12.5%
Sc
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.8890
eV/atom
Corrected total energy
-55.3542
eV
Raw total energy
-55.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Ho2MgRh3 Ho4MgRh5 MgSc3Rh4

Computed at

2022-07-17 04:07:49.944719

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: agm004806563).

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 agm004806563
data_agm004806563
_cell_length_a     4.58545
_cell_length_b     4.58545
_cell_length_c     7.97871
_cell_angle_alpha  73.30032
_cell_angle_beta   73.30032
_cell_angle_gamma  60.00000
_cell_volume       137.05607
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.75587 0.75587 0.73238 1.00000
  Sc2 Sc 0.24413 0.24413 0.26762 1.00000
  Rh1 Rh 0.37725 0.37725 0.86825 1.00000
  Rh2 Rh 0.87430 0.87430 0.37709 1.00000
  Rh3 Rh 0.12570 0.12570 0.62291 1.00000
  Rh4 Rh 0.62275 0.62275 0.13175 1.00000
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