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Y2Ho3TmRh6

Alexandria ALEX

Alex-ID: agm045990041 · Space group: Immm (#71)

Basic Information

Formula
Y2Ho3TmRh6
Alex-ID
agm045990041
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.72
ų
Cell a
8.3560
Å
Cell b
8.3560
Å
Cell c
8.3560
Å
α angle
146.43
°
β angle
131.68
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho3TmRh6
Y
2.00 · 16.7%
Ho
3.00 · 25.0%
Tm
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.8958
eV/atom
Corrected total energy
-85.9919
eV
Raw total energy
-85.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
6.2155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

YHo2Rh3 HoTm2Rh3 Y2HoRh3

Computed at

2025-01-01 11:08:38

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: agm045990041).

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 agm045990041
data_agm045990041
_cell_length_a     8.35596
_cell_length_b     8.35596
_cell_length_c     8.35596
_cell_angle_alpha  146.43259
_cell_angle_beta   131.67981
_cell_angle_gamma  60.11881
_cell_volume       238.71752
_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
  Y1 Y 0.33334 0.33334 0.00000 1.00000
  Y2 Y 0.66666 0.66666 0.00000 1.00000
  Ho1 Ho 0.16627 0.66627 0.50000 1.00000
  Ho2 Ho 0.83373 0.33373 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.91717 0.16531 0.75186 1.00000
  Rh2 Rh 0.75366 0.50000 0.25366 1.00000
  Rh3 Rh 0.08283 0.83469 0.24814 1.00000
  Rh4 Rh 0.58655 0.83469 0.75186 1.00000
  Rh5 Rh 0.24634 0.50000 0.74634 1.00000
  Rh6 Rh 0.41345 0.16531 0.24814 1.00000
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