Navigation

HEAS Data Platform · Materials Science Database

PaZn5H11

Alexandria ALEX

Alex-ID: agm006525430 · Space group: P1 (#1)

Basic Information

Formula
PaZn5H11
Alex-ID
agm006525430
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.63
ų
Cell a
4.5162
Å
Cell b
6.0162
Å
Cell c
7.1786
Å
α angle
103.75
°
β angle
92.79
°
γ angle
102.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn5H11
Pa
1.00 · 5.9%
Zn
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.0336
eV/atom
Corrected total energy
-52.0989
eV
Raw total energy
-52.0989
eV

Electronic Structure

Indirect band gap
0.4897
eV
Direct band gap
0.5375
eV
DOS at Fermi level
-0.1130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_412_spg1

Decomposition

PaH4 ZnH2 Zn

Computed at

2025-04-28 14:56:19

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: agm006525430).

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 agm006525430
data_agm006525430
_cell_length_a     4.51618
_cell_length_b     6.01620
_cell_length_c     7.17858
_cell_angle_alpha  103.74618
_cell_angle_beta   92.79108
_cell_angle_gamma  102.86872
_cell_volume       183.63187
_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
  Pa1 Pa 0.04562 0.07750 0.04550 1.00000
  Zn1 Zn 0.53844 0.90920 0.29524 1.00000
  Zn2 Zn 0.39712 0.82869 0.71121 1.00000
  Zn3 Zn 0.06021 0.44285 0.78707 1.00000
  Zn4 Zn 0.70061 0.45477 0.03284 1.00000
  Zn5 Zn 0.16387 0.41996 0.45422 1.00000
  H1 H 0.74953 0.83869 0.79238 1.00000
  H2 H 0.36979 0.28117 0.29642 1.00000
  H3 H 0.47367 0.76615 0.46834 1.00000
  H4 H 0.17881 0.87884 0.22517 1.00000
  H5 H 0.31251 0.40609 0.99789 1.00000
  H6 H 0.73190 0.76231 0.11029 1.00000
  H7 H 0.55304 0.09453 0.05625 1.00000
  H8 H 0.22140 0.05378 0.75523 1.00000
  H9 H 0.87915 0.11086 0.33688 1.00000
  H10 H 0.95320 0.41700 0.22149 1.00000
  H11 H 0.17112 0.75760 0.91359 1.00000
Get direct link