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Ho3Zr2H9

Alexandria ALEX

Alex-ID: agm006206017 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho3Zr2H9
Alex-ID
agm006206017
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
165.19
ų
Cell a
5.3402
Å
Cell b
5.3402
Å
Cell c
6.6887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Zr2H9
Zr
2.00 · 14.3%
Ho
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3431
eV/atom
Formation energy
-0.3740
eV/atom
Corrected total energy
-65.2257
eV
Raw total energy
-65.2257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.3774
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

ZrH2 Zr HoH2

Computed at

2024-02-02 13:11:32

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: agm006206017).

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 agm006206017
data_agm006206017
_cell_length_a     5.34025
_cell_length_b     5.34025
_cell_length_c     6.68866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       165.19341
_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
  Zr1 Zr 0.33333 0.66667 0.83657 1.00000
  Zr2 Zr 0.66667 0.33333 0.16343 1.00000
  Ho1 Ho 0.33333 0.66667 0.36202 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.66667 0.33333 0.63798 1.00000
  H1 H 0.83053 0.66106 0.36444 1.00000
  H2 H 0.83053 0.16947 0.36444 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16947 0.83053 0.63556 1.00000
  H5 H 0.66106 0.83053 0.63556 1.00000
  H6 H 0.33894 0.16947 0.36444 1.00000
  H7 H 0.16947 0.33894 0.63556 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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