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Pa2Zn5Rh

Alexandria ALEX

Alex-ID: agm005993773 · Space group: Cmcm (#63)

Basic Information

Formula
Pa2Zn5Rh
Alex-ID
agm005993773
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
295.48
ų
Cell a
4.1094
Å
Cell b
8.3035
Å
Cell c
8.9374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Zn5Rh
Pa
4.00 · 25.0%
Zn
10.00 · 62.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.2177
eV/atom
Corrected total energy
-68.9626
eV
Raw total energy
-68.9626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
15.0510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1261_spg63

Decomposition

PaZnRh PaZn2 Pa2Zn17

Computed at

2023-09-06 07:59:52

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: agm005993773).

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 agm005993773
data_agm005993773
_cell_length_a     4.10938
_cell_length_b     8.30351
_cell_length_c     8.93738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.32656
_cell_volume       295.47957
_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 0.81312 0.62624 0.75000 1.00000
  Pa2 Pa 0.18688 0.37376 0.25000 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.19251 0.38502 0.89045 1.00000
  Zn2 Zn 0.80749 0.61498 0.10955 1.00000
  Zn3 Zn 0.19251 0.38502 0.60955 1.00000
  Zn4 Zn 0.80749 0.61498 0.39045 1.00000
  Zn5 Zn 0.35049 0.70097 0.98250 1.00000
  Zn6 Zn 0.64951 0.29903 0.01750 1.00000
  Zn7 Zn 0.35049 0.70097 0.51750 1.00000
  Zn8 Zn 0.64951 0.29903 0.48250 1.00000
  Zn9 Zn 0.60233 0.20466 0.75000 1.00000
  Zn10 Zn 0.39767 0.79534 0.25000 1.00000
  Rh1 Rh 0.44397 0.88794 0.75000 1.00000
  Rh2 Rh 0.55603 0.11206 0.25000 1.00000
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