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PaAs2Rh5

Alexandria ALEX

Alex-ID: agm005877357 · Space group: Fmmm (#69)

Basic Information

Formula
PaAs2Rh5
Alex-ID
agm005877357
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
129.69
ų
Cell a
4.8139
Å
Cell b
4.8139
Å
Cell c
6.9404
Å
α angle
115.90
°
β angle
115.90
°
γ angle
74.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAs2Rh5
Pa
1.00 · 12.5%
As
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-59.6674
eV
Raw total energy
-59.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.5658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1017_spg69

Decomposition

AsRh2 PaRh3 Pa3As4Rh7

Computed at

2023-09-06 10:58:52

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: agm005877357).

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 agm005877357
data_agm005877357
_cell_length_a     4.81393
_cell_length_b     4.81393
_cell_length_c     6.94038
_cell_angle_alpha  115.89555
_cell_angle_beta   115.89556
_cell_angle_gamma  74.97149
_cell_volume       129.69065
_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 0.50000 0.50000 0.00000 1.00000
  As1 As 0.21766 0.21766 0.43533 1.00000
  As2 As 0.78234 0.78234 0.56467 1.00000
  Rh1 Rh 0.13011 0.63011 0.26022 1.00000
  Rh2 Rh 0.63011 0.13011 0.26022 1.00000
  Rh3 Rh 0.36989 0.86989 0.73978 1.00000
  Rh4 Rh 0.86989 0.36989 0.73978 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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