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HoZr2Ru3

Alexandria ALEX

Alex-ID: agm038136246 · Space group: P-3m1 (#164)

Basic Information

Formula
HoZr2Ru3
Alex-ID
agm038136246
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
217.45
ų
Cell a
4.6775
Å
Cell b
4.6775
Å
Cell c
11.4764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZr2Ru3
Ho
2.00 · 16.7%
Zr
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.5770
eV/atom
Corrected total energy
-105.9285
eV
Raw total energy
-105.9285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
1.5771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

HoZr2Ru3

Computed at

2025-04-15 11:21:20

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: agm038136246).

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 agm038136246
data_agm038136246
_cell_length_a     4.67749
_cell_length_b     4.67749
_cell_length_c     11.47637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.45070
_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 0.33333 0.66667 0.66762 1.00000
  Ho2 Ho 0.66667 0.33333 0.33238 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.33333 0.66667 0.16502 1.00000
  Zr3 Zr 0.66667 0.33333 0.83498 1.00000
  Zr4 Zr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.41580 1.00000
  Ru2 Ru 0.66667 0.33333 0.07788 1.00000
  Ru3 Ru 0.00000 0.00000 0.75764 1.00000
  Ru4 Ru 0.00000 0.00000 0.24236 1.00000
  Ru5 Ru 0.33333 0.66667 0.92212 1.00000
  Ru6 Ru 0.66667 0.33333 0.58420 1.00000
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