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PaH4Rh

Alexandria ALEX

Alex-ID: agm005772145 · Space group: Immm (#71)

Basic Information

Formula
PaH4Rh
Alex-ID
agm005772145
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
55.62
ų
Cell a
4.0029
Å
Cell b
4.3438
Å
Cell c
4.3438
Å
α angle
60.52
°
β angle
62.58
°
γ angle
62.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaH4Rh
Pa
1.00 · 16.7%
H
4.00 · 66.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.3829
eV/atom
Corrected total energy
-32.1062
eV
Raw total energy
-32.1062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
3.1443
Total magnetisation
0.1010
μB

Additional Information

Prototype ID

ABC4_1697_spg71

Decomposition

PaHRh3 PaH4 H2

Computed at

2023-07-10 18:14:34.204983

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: agm005772145).

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 agm005772145
data_agm005772145
_cell_length_a     4.00293
_cell_length_b     4.34378
_cell_length_c     4.34381
_cell_angle_alpha  60.52146
_cell_angle_beta   62.57537
_cell_angle_gamma  62.57627
_cell_volume       55.62376
_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 0.00187 0.50269 0.49870 1.00000
  H1 H 0.68166 0.11654 0.52541 1.00000
  H2 H 0.32208 0.88884 0.47201 1.00000
  H3 H 0.32206 0.47603 0.88484 1.00000
  H4 H 0.68166 0.52943 0.11254 1.00000
  Rh1 Rh 0.50183 0.00275 0.99870 1.00000
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