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Pm2Zn2Rh

Alexandria ALEX

Alex-ID: agm003392017 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Zn2Rh
Alex-ID
agm003392017
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.76
ų
Cell a
3.9572
Å
Cell b
5.7391
Å
Cell c
10.8209
Å
α angle
93.45
°
β angle
79.46
°
γ angle
69.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn2Rh
Pm
4.00 · 40.0%
Zn
4.00 · 40.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.5122
eV/atom
Corrected total energy
-43.9404
eV
Raw total energy
-43.9404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
6.2347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1402_spg12

Decomposition

Pm2ZnRh PmZnRh PmZn2

Computed at

2022-02-12 03:44:51.879303

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: agm003392017).

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 agm003392017
data_agm003392017
_cell_length_a     3.95719
_cell_length_b     5.73908
_cell_length_c     10.82088
_cell_angle_alpha  93.45406
_cell_angle_beta   79.46420
_cell_angle_gamma  69.83292
_cell_volume       224.76051
_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 0.66481 0.33211 0.33827 1.00000
  Pm2 Pm 0.92816 0.26597 0.87771 1.00000
  Pm3 Pm 0.33519 0.66789 0.66173 1.00000
  Pm4 Pm 0.07184 0.73403 0.12229 1.00000
  Zn1 Zn 0.12577 0.20100 0.54746 1.00000
  Zn2 Zn 0.63372 0.84098 0.89157 1.00000
  Zn3 Zn 0.87423 0.79900 0.45254 1.00000
  Zn4 Zn 0.36628 0.15902 0.10843 1.00000
  Rh1 Rh 0.61267 0.08575 0.68892 1.00000
  Rh2 Rh 0.38733 0.91425 0.31108 1.00000
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