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Zr3HPb

Alexandria ALEX

Alex-ID: agm003081815 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zr3HPb
Alex-ID
agm003081815
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
187.85
ų
Cell a
5.1994
Å
Cell b
6.1492
Å
Cell c
5.8755
Å
α angle
90.00
°
β angle
89.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3HPb
Pb
2.00 · 20.0%
H
2.00 · 20.0%
Zr
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.2507
eV/atom
Corrected total energy
-67.6915
eV
Raw total energy
-67.6915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1110_spg11

Decomposition

ZrH2 Zr Zr2Pb

Computed at

2016-02-07 18:02:22

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: agm003081815).

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 agm003081815
data_agm003081815
_cell_length_a     5.19945
_cell_length_b     6.14917
_cell_length_c     5.87555
_cell_angle_alpha  90.00000
_cell_angle_beta   89.49077
_cell_angle_gamma  90.00000
_cell_volume       187.84732
_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
  Pb1 Pb 0.74750 0.25000 0.65727 1.00000
  Pb2 Pb 0.25250 0.75000 0.34273 1.00000
  H1 H 0.03811 0.25000 0.07907 1.00000
  H2 H 0.96189 0.75000 0.92093 1.00000
  Zr1 Zr 0.74810 0.00661 0.14978 1.00000
  Zr2 Zr 0.25190 0.99339 0.85022 1.00000
  Zr3 Zr 0.74810 0.49339 0.14978 1.00000
  Zr4 Zr 0.25190 0.50661 0.85022 1.00000
  Zr5 Zr 0.25242 0.25000 0.37303 1.00000
  Zr6 Zr 0.74758 0.75000 0.62697 1.00000
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