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Zr3H5

Alexandria ALEX

Alex-ID: agm101033781 · Space group: Cm (#8)

Basic Information

Formula
Zr3H5
Alex-ID
agm101033781
Elements
2
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.98
ų
Cell a
3.6003
Å
Cell b
3.2648
Å
Cell c
16.8256
Å
α angle
78.07
°
β angle
89.99
°
γ angle
123.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3H5
Zr
6.00 · 37.5%
H
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.5592
eV/atom
Corrected total energy
-92.6332
eV
Raw total energy
-92.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.8635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1648_spg63

Decomposition

ZrH2 Zr

Computed at

2025-04-06 13:30:02

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: agm101033781).

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 agm101033781
data_agm101033781
_cell_length_a     3.60025
_cell_length_b     3.26480
_cell_length_c     16.82560
_cell_angle_alpha  78.07434
_cell_angle_beta   89.98718
_cell_angle_gamma  123.39317
_cell_volume       159.97745
_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 0.29399 0.58898 0.68319 1.00000
  Zr2 Zr 0.22615 0.45170 0.18736 1.00000
  Zr3 Zr 0.59618 0.19215 0.35055 1.00000
  Zr4 Zr 0.66282 0.32632 0.84740 1.00000
  Zr5 Zr 0.00684 0.01309 0.01091 1.00000
  Zr6 Zr 0.93900 0.87804 0.51473 1.00000
  H1 H 0.68294 0.36577 0.96858 1.00000
  H2 H 0.26487 0.52914 0.55810 1.00000
  H3 H 0.31918 0.63726 0.05771 1.00000
  H4 H 0.62075 0.24205 0.47048 1.00000
  H5 H 0.91617 0.83226 0.13937 1.00000
  H6 H 0.00571 0.01049 0.31032 1.00000
  H7 H 0.55914 0.11692 0.22813 1.00000
  H8 H 0.32029 0.64227 0.80786 1.00000
  H9 H 0.90005 0.80166 0.72795 1.00000
  H10 H 0.68592 0.37192 0.63734 1.00000
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