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PaCd2Rh5

Alexandria ALEX

Alex-ID: agm005962863 · Space group: I4/mmm (#139)

Basic Information

Formula
PaCd2Rh5
Alex-ID
agm005962863
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.29
ų
Cell a
4.1808
Å
Cell b
4.1808
Å
Cell c
8.2318
Å
α angle
104.71
°
β angle
104.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCd2Rh5
Pa
1.00 · 12.5%
Cd
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.4931
eV/atom
Corrected total energy
-52.0481
eV
Raw total energy
-52.0481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.5703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

Cd2Rh PaRh3 Rh

Computed at

2023-09-03 21:48:59

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: agm005962863).

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 agm005962863
data_agm005962863
_cell_length_a     4.18082
_cell_length_b     4.18083
_cell_length_c     8.23185
_cell_angle_alpha  104.71093
_cell_angle_beta   104.71089
_cell_angle_gamma  90.00000
_cell_volume       134.28790
_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 0.00000 1.00000
  Cd1 Cd 0.74982 0.74982 0.49964 1.00000
  Cd2 Cd 0.25018 0.25018 0.50036 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.87754 0.37754 0.75509 1.00000
  Rh3 Rh 0.37754 0.87754 0.75509 1.00000
  Rh4 Rh 0.12246 0.62246 0.24491 1.00000
  Rh5 Rh 0.62246 0.12246 0.24491 1.00000
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