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Th(Pa2H)4

Alexandria ALEX

Alex-ID: agm098170905 · Space group: Pm (#6)

Basic Information

Formula
Th(Pa2H)4
Alex-ID
agm098170905
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
246.60
ų
Cell a
3.1613
Å
Cell b
9.5810
Å
Cell c
9.3721
Å
α angle
60.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Pa2H)4
Th
1.00 · 7.7%
Pa
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
-0.0196
eV/atom
Corrected total energy
-96.6256
eV
Raw total energy
-96.6256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
21.3032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1594_spg1

Decomposition

ThH3 PaH3 Pa

Computed at

2025-06-16 01:10:32

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: agm098170905).

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 agm098170905
data_agm098170905
_cell_length_a     3.16129
_cell_length_b     9.58098
_cell_length_c     9.37206
_cell_angle_alpha  60.30908
_cell_angle_beta   89.99816
_cell_angle_gamma  89.99805
_cell_volume       246.59552
_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
  Th1 Th 0.73076 0.01354 0.00385 1.00000
  Pa1 Pa 0.23086 0.01439 0.32639 1.00000
  Pa2 Pa 0.23080 0.67254 0.00004 1.00000
  Pa3 Pa 0.23062 0.71140 0.61856 1.00000
  Pa4 Pa 0.23069 0.30482 0.64553 1.00000
  Pa5 Pa 0.73056 0.65579 0.34989 1.00000
  Pa6 Pa 0.73075 0.37324 0.29862 1.00000
  Pa7 Pa 0.73125 0.34631 0.96767 1.00000
  Pa8 Pa 0.73056 0.97934 0.68350 1.00000
  H1 H 0.23047 0.79795 0.15019 1.00000
  H2 H 0.23134 0.52797 0.87935 1.00000
  H3 H 0.73057 0.49142 0.66059 1.00000
  H4 H 0.73077 0.11128 0.41582 1.00000
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