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Ho2ZrRh4

Alexandria ALEX

Alex-ID: agm006018656 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2ZrRh4
Alex-ID
agm006018656
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.24
ų
Cell a
4.6984
Å
Cell b
4.6984
Å
Cell c
7.0889
Å
α angle
109.35
°
β angle
109.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZrRh4
Ho
2.00 · 28.6%
Zr
1.00 · 14.3%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2819
eV/atom
Formation energy
-0.5600
eV/atom
Corrected total energy
-51.0308
eV
Raw total energy
-51.0308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

Zr3Rh5 HoRh2 HoRh

Computed at

2023-10-16 13:52:45

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: agm006018656).

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 agm006018656
data_agm006018656
_cell_length_a     4.69844
_cell_length_b     4.69844
_cell_length_c     7.08894
_cell_angle_alpha  109.35332
_cell_angle_beta   109.35332
_cell_angle_gamma  90.00000
_cell_volume       138.24061
_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 0.73046 0.73046 0.46092 1.00000
  Ho2 Ho 0.26954 0.26954 0.53908 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.38359 0.88359 0.76717 1.00000
  Rh2 Rh 0.88359 0.38359 0.76717 1.00000
  Rh3 Rh 0.61641 0.11641 0.23283 1.00000
  Rh4 Rh 0.11641 0.61641 0.23283 1.00000
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