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Zr6PaH8

Alexandria ALEX

Alex-ID: agm072899281 · Space group: P-1 (#2)

Basic Information

Formula
Zr6PaH8
Alex-ID
agm072899281
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.34
ų
Cell a
5.6034
Å
Cell b
5.8147
Å
Cell c
5.9425
Å
α angle
96.02
°
β angle
95.91
°
γ angle
101.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6PaH8
Zr
6.00 · 40.0%
Pa
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.4217
eV/atom
Corrected total energy
-93.0310
eV
Raw total energy
-93.0310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Zr Pa ZrH2

Computed at

2024-10-06 10:50:51.495810

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: agm072899281).

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 agm072899281
data_agm072899281
_cell_length_a     5.60344
_cell_length_b     5.81467
_cell_length_c     5.94253
_cell_angle_alpha  96.01869
_cell_angle_beta   95.90868
_cell_angle_gamma  101.24760
_cell_volume       187.33724
_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 0.37041 0.22146 0.91210 1.00000
  Zr2 Zr 0.21341 0.91362 0.36743 1.00000
  Zr3 Zr 0.91861 0.36404 0.21526 1.00000
  Zr4 Zr 0.62959 0.77854 0.08790 1.00000
  Zr5 Zr 0.78659 0.08638 0.63257 1.00000
  Zr6 Zr 0.08139 0.63596 0.78474 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  H1 H 0.24590 0.23852 0.23405 1.00000
  H2 H 0.75410 0.76148 0.76595 1.00000
  H3 H 0.88607 0.02985 0.31180 1.00000
  H4 H 0.03323 0.30939 0.89117 1.00000
  H5 H 0.30738 0.89263 0.03559 1.00000
  H6 H 0.11393 0.97015 0.68820 1.00000
  H7 H 0.96677 0.69061 0.10883 1.00000
  H8 H 0.69262 0.10737 0.96441 1.00000
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