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HoZr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007675480 · Space group: C2/m (#12)

Basic Information

Formula
HoZr(H3Pt)2
Alex-ID
agm007675480
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.14
ų
Cell a
4.5601
Å
Cell b
4.5601
Å
Cell c
6.1850
Å
α angle
67.01
°
β angle
112.99
°
γ angle
115.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZr(H3Pt)2
Ho
1.00 · 10.0%
Zr
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
-0.5173
eV/atom
Corrected total energy
-49.9140
eV
Raw total energy
-49.9140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

HoH11 HoH3 Zr4H15 ZrPt3

Computed at

2025-05-27 20:49:13

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: agm007675480).

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 agm007675480
data_agm007675480
_cell_length_a     4.56008
_cell_length_b     4.56008
_cell_length_c     6.18499
_cell_angle_alpha  67.00584
_cell_angle_beta   112.99416
_cell_angle_gamma  115.23922
_cell_volume       103.14082
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.89989 0.52499 0.81811 1.00000
  H2 H 0.47501 0.10011 0.81811 1.00000
  H3 H 0.54806 0.45194 0.18101 1.00000
  H4 H 0.10011 0.47501 0.18189 1.00000
  H5 H 0.52499 0.89989 0.18189 1.00000
  H6 H 0.45194 0.54806 0.81899 1.00000
  Pt1 Pt 0.20402 0.79598 0.65546 1.00000
  Pt2 Pt 0.79598 0.20402 0.34454 1.00000
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