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Pm4ZnRh3

Alexandria ALEX

Alex-ID: agm005991348 · Space group: Pmm2 (#25)

Basic Information

Formula
Pm4ZnRh3
Alex-ID
agm005991348
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
186.80
ų
Cell a
3.8823
Å
Cell b
4.4474
Å
Cell c
10.8186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ZnRh3
Zn
1.00 · 12.5%
Rh
3.00 · 37.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.6333
eV/atom
Corrected total energy
-47.4012
eV
Raw total energy
-47.4012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Pm5Rh3 Pm2ZnRh2 PmZnRh

Computed at

2023-10-09 06:34:24.047171

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: agm005991348).

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 agm005991348
data_agm005991348
_cell_length_a     3.88232
_cell_length_b     4.44743
_cell_length_c     10.81857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.79677
_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
  Zn1 Zn 0.50000 0.50000 0.06907 1.00000
  Rh1 Rh 0.00000 0.50000 0.58905 1.00000
  Rh2 Rh 0.00000 0.00000 0.40926 1.00000
  Rh3 Rh 0.50000 0.00000 0.93228 1.00000
  Pm1 Pm 0.50000 0.50000 0.36994 1.00000
  Pm2 Pm 0.00000 0.50000 0.85093 1.00000
  Pm3 Pm 0.00000 0.00000 0.14210 1.00000
  Pm4 Pm 0.50000 0.00000 0.63736 1.00000
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