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PaZnRh

Alexandria ALEX

Alex-ID: agm070143676 · Space group: Imma (#74)

Basic Information

Formula
PaZnRh
Alex-ID
agm070143676
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.74
ų
Cell a
5.3950
Å
Cell b
5.3950
Å
Cell c
5.3950
Å
α angle
127.60
°
β angle
115.51
°
γ angle
87.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZnRh
Pa
2.00 · 33.3%
Zn
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.5312
eV/atom
Corrected total energy
-39.4439
eV
Raw total energy
-39.4439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
5.0656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_59_spg109

Decomposition

PaZnRh

Computed at

2025-04-16 19:05:17

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: agm070143676).

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 agm070143676
data_agm070143676
_cell_length_a     5.39500
_cell_length_b     5.39500
_cell_length_c     5.39500
_cell_angle_alpha  127.59988
_cell_angle_beta   115.51132
_cell_angle_gamma  87.65980
_cell_volume       106.73528
_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 0.38657 0.63657 0.75000 1.00000
  Pa2 Pa 0.61343 0.36343 0.25000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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