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PmZn3Rh2

Alexandria ALEX

Alex-ID: agm005704080 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
PmZn3Rh2
Alex-ID
agm005704080
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
316.34
ų
Cell a
4.1577
Å
Cell b
9.3732
Å
Cell c
9.3732
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZn3Rh2
Pm
3.00 · 16.7%
Zn
9.00 · 50.0%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5836
eV/atom
Corrected total energy
-80.3689
eV
Raw total energy
-80.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_54_spg191

Decomposition

PmZn3Rh2

Computed at

2023-08-25 11:21:59.233555

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: agm005704080).

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 agm005704080
data_agm005704080
_cell_length_a     4.15772
_cell_length_b     9.37316
_cell_length_c     9.37316
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.34307
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.66667 0.33333 1.00000
  Pm3 Pm 0.00000 0.33333 0.66667 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.70856 0.70856 1.00000
  Zn5 Zn 0.00000 0.00000 0.29144 1.00000
  Zn6 Zn 0.00000 0.29144 1.00000 1.00000
  Zn7 Zn 0.00000 0.29144 0.29144 1.00000
  Zn8 Zn 0.00000 0.00000 0.70856 1.00000
  Zn9 Zn 0.00000 0.70856 0.00000 1.00000
  Rh1 Rh 0.50000 0.81331 0.18669 1.00000
  Rh2 Rh 0.50000 0.37337 0.18669 1.00000
  Rh3 Rh 0.50000 0.81331 0.62663 1.00000
  Rh4 Rh 0.50000 0.18669 0.81331 1.00000
  Rh5 Rh 0.50000 0.62663 0.81331 1.00000
  Rh6 Rh 0.50000 0.18669 0.37337 1.00000
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