Navigation

HEAS Data Platform · Materials Science Database

Na2PaH9

Alexandria ALEX

Alex-ID: agm102028693 · Space group: Pm (#6)

Basic Information

Formula
Na2PaH9
Alex-ID
agm102028693
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
118.42
ų
Cell a
3.4682
Å
Cell b
6.2311
Å
Cell c
6.4949
Å
α angle
57.53
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaH9
Na
2.00 · 16.7%
Pa
1.00 · 8.3%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-43.5214
eV
Raw total energy
-43.5214
eV

Electronic Structure

Indirect band gap
0.7738
eV
Direct band gap
0.8877
eV
DOS at Fermi level
-0.0461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_603_spg1

Decomposition

NaH7 PaH3 NaH

Computed at

2025-05-23 14:58:52

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: agm102028693).

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 agm102028693
data_agm102028693
_cell_length_a     3.46825
_cell_length_b     6.23114
_cell_length_c     6.49486
_cell_angle_alpha  57.52844
_cell_angle_beta   90.01007
_cell_angle_gamma  90.00102
_cell_volume       118.41674
_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
  Na1 Na 0.58356 0.64345 0.67831 1.00000
  Na2 Na 0.58357 0.32393 0.35858 1.00000
  Pa1 Pa 0.08325 0.97849 0.08783 1.00000
  H1 H 0.58330 0.91768 0.30355 1.00000
  H2 H 0.08337 0.64688 0.45490 1.00000
  H3 H 0.08333 0.60813 0.16953 1.00000
  H4 H 0.58322 0.14211 0.78778 1.00000
  H5 H 0.08329 0.87857 0.77086 1.00000
  H6 H 0.58324 0.27428 0.02835 1.00000
  H7 H 0.58323 0.76749 0.09372 1.00000
  H8 H 0.08336 0.07136 0.36052 1.00000
  H9 H 0.08328 0.74761 0.90606 1.00000
Get direct link