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Pm3Zn3Rh2

Alexandria ALEX

Alex-ID: agm009303364 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Zn3Rh2
Alex-ID
agm009303364
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
346.11
ų
Cell a
5.6189
Å
Cell b
5.6189
Å
Cell c
16.3865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zn3Rh2
Pm
6.00 · 37.5%
Zn
6.00 · 37.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.5570
eV/atom
Corrected total energy
-74.4908
eV
Raw total energy
-74.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
11.6599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Pm2ZnRh PmZnRh PmZn2

Computed at

2024-05-10 22:34:51.303273

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: agm009303364).

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 agm009303364
data_agm009303364
_cell_length_a     5.61892
_cell_length_b     5.61892
_cell_length_c     16.38650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.01000
_cell_volume       346.11423
_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 0.56615 0.43385 0.89501 1.00000
  Pm2 Pm 0.43385 0.56615 0.39501 1.00000
  Pm3 Pm 0.56615 0.43385 0.60499 1.00000
  Pm4 Pm 0.43385 0.56615 0.10499 1.00000
  Pm5 Pm 0.83954 0.16046 0.75000 1.00000
  Pm6 Pm 0.16046 0.83954 0.25000 1.00000
  Zn1 Zn 0.84829 0.15171 0.96954 1.00000
  Zn2 Zn 0.15171 0.84829 0.46954 1.00000
  Zn3 Zn 0.84829 0.15171 0.53046 1.00000
  Zn4 Zn 0.15171 0.84829 0.03046 1.00000
  Zn5 Zn 0.12866 0.87134 0.75000 1.00000
  Zn6 Zn 0.87134 0.12866 0.25000 1.00000
  Rh1 Rh 0.72506 0.27494 0.38171 1.00000
  Rh2 Rh 0.27494 0.72506 0.88171 1.00000
  Rh3 Rh 0.72506 0.27494 0.11829 1.00000
  Rh4 Rh 0.27494 0.72506 0.61829 1.00000
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