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Pa(CuH3)2

Alexandria ALEX

Alex-ID: agm098969438 · Space group: P2/m (#10)

Basic Information

Formula
Pa(CuH3)2
Alex-ID
agm098969438
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
138.94
ų
Cell a
4.3559
Å
Cell b
8.4312
Å
Cell c
4.3635
Å
α angle
90.00
°
β angle
119.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(CuH3)2
Pa
2.00 · 11.1%
Cu
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.1383
eV/atom
Corrected total energy
-77.0039
eV
Raw total energy
-77.0039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
8.1482
Total magnetisation
0.0113
μB

Additional Information

Prototype ID

AB2C6_6488_spg10

Decomposition

PaH4 CuH4 Cu

Computed at

2025-05-27 01:49:03

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: agm098969438).

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 agm098969438
data_agm098969438
_cell_length_a     4.35587
_cell_length_b     8.43124
_cell_length_c     4.36346
_cell_angle_alpha  90.00000
_cell_angle_beta   119.88332
_cell_angle_gamma  90.00000
_cell_volume       138.94340
_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 0.52690 0.50000 0.94405 1.00000
  Pa2 Pa 0.52730 0.00000 0.94410 1.00000
  Cu1 Cu 0.86216 0.75504 0.60681 1.00000
  Cu2 Cu 0.19178 0.75479 0.28141 1.00000
  Cu3 Cu 0.19178 0.24521 0.28141 1.00000
  Cu4 Cu 0.86216 0.24496 0.60681 1.00000
  H1 H 0.02682 0.60455 0.94401 1.00000
  H2 H 0.02757 0.89661 0.94477 1.00000
  H3 H 0.02757 0.10339 0.94477 1.00000
  H4 H 0.02682 0.39545 0.94401 1.00000
  H5 H 0.52694 0.60413 0.44407 1.00000
  H6 H 0.32966 0.75377 0.72762 1.00000
  H7 H 0.32966 0.24623 0.72762 1.00000
  H8 H 0.52694 0.39587 0.44407 1.00000
  H9 H 0.52945 0.00000 0.44502 1.00000
  H10 H 0.02685 0.50000 0.44407 1.00000
  H11 H 0.72416 0.24624 0.16051 1.00000
  H12 H 0.72416 0.75376 0.16051 1.00000
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