Navigation

HEAS Data Platform · Materials Science Database

HoZrRh4

Alexandria ALEX

Alex-ID: agm003752148 · Space group: Pmmm (#47)

Basic Information

Formula
HoZrRh4
Alex-ID
agm003752148
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
111.66
ų
Cell a
3.1370
Å
Cell b
4.5399
Å
Cell c
7.8404
Å
α angle
90.01
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZrRh4
Ho
1.00 · 16.7%
Zr
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4387
eV/atom
Formation energy
-0.3225
eV/atom
Corrected total energy
-44.4673
eV
Raw total energy
-44.4673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1257_spg10

Decomposition

Zr3Rh5 HoRh2 ZrRh3

Computed at

2022-04-19 12:52:55.732187

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: agm003752148).

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 agm003752148
data_agm003752148
_cell_length_a     3.13705
_cell_length_b     4.53994
_cell_length_c     7.84041
_cell_angle_alpha  90.00544
_cell_angle_beta   90.00974
_cell_angle_gamma  90.00043
_cell_volume       111.66309
_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 0.50198 0.49736 0.99814 1.00000
  Zr1 Zr 0.00059 0.99731 0.49814 1.00000
  Rh1 Rh 0.50049 0.99730 0.22425 1.00000
  Rh2 Rh 0.50159 0.99724 0.77202 1.00000
  Rh3 Rh 0.00211 0.49729 0.69977 1.00000
  Rh4 Rh 0.00104 0.49722 0.29650 1.00000
Get direct link