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PaH2WO8

Alexandria ALEX

Alex-ID: agm004900697 · Space group: P-1 (#2)

Basic Information

Formula
PaH2WO8
Alex-ID
agm004900697
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
144.90
ų
Cell a
4.6607
Å
Cell b
4.8857
Å
Cell c
7.0232
Å
α angle
91.16
°
β angle
89.28
°
γ angle
65.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaH2WO8
Pa
1.00 · 8.3%
H
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2925
eV/atom
Formation energy
-2.0003
eV/atom
Corrected total energy
-92.6001
eV
Raw total energy
-82.6308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
3.3506
Total magnetisation
1.0236
μB

Additional Information

Prototype ID

ABC2D8_676_spg65

Decomposition

Pa2WO8 WO3 H2O PaO6

Computed at

2023-01-01 22:26:59.350936

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: agm004900697).

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 agm004900697
data_agm004900697
_cell_length_a     4.66073
_cell_length_b     4.88573
_cell_length_c     7.02316
_cell_angle_alpha  91.15969
_cell_angle_beta   89.28396
_cell_angle_gamma  65.02424
_cell_volume       144.90116
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.43814 0.52806 0.79965 1.00000
  H2 H 0.56186 0.47194 0.20035 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20543 0.74475 0.20018 1.00000
  O2 O 0.64215 0.86922 0.00983 1.00000
  O3 O 0.77408 0.29061 0.20756 1.00000
  O4 O 0.79457 0.25525 0.79982 1.00000
  O5 O 0.35785 0.13078 0.99017 1.00000
  O6 O 0.22592 0.70939 0.79244 1.00000
  O7 O 0.73966 0.77312 0.50261 1.00000
  O8 O 0.26034 0.22688 0.49739 1.00000
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