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Y2Ho(HfRh2)3

Alexandria ALEX

Alex-ID: agm030479506 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho(HfRh2)3
Alex-ID
agm030479506
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.29
ų
Cell a
7.3427
Å
Cell b
7.3427
Å
Cell c
8.3893
Å
α angle
58.37
°
β angle
121.63
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho(HfRh2)3
Y
2.00 · 16.7%
Ho
1.00 · 8.3%
Hf
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.8888
eV/atom
Corrected total energy
-102.1393
eV
Raw total energy
-102.1393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

YHfRh2 YHo2Rh3 HfRh

Computed at

2024-12-10 09:23:47

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: agm030479506).

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 agm030479506
data_agm030479506
_cell_length_a     7.34273
_cell_length_b     7.34273
_cell_length_c     8.38926
_cell_angle_alpha  58.36800
_cell_angle_beta   121.63200
_cell_angle_gamma  143.10170
_cell_volume       226.28664
_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 0.33346 0.66654 0.99973 1.00000
  Y2 Y 0.66654 0.33346 0.00027 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.16644 0.83356 0.49949 1.00000
  Hf2 Hf 0.83356 0.16644 0.50051 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.92632 0.07368 0.27798 1.00000
  Rh2 Rh 0.74113 0.25887 0.72147 1.00000
  Rh3 Rh 0.07368 0.92632 0.72202 1.00000
  Rh4 Rh 0.59205 0.40795 0.27679 1.00000
  Rh5 Rh 0.25887 0.74113 0.27853 1.00000
  Rh6 Rh 0.40795 0.59205 0.72321 1.00000
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