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Pm5ErRh6

Alexandria ALEX

Alex-ID: agm006114986 · Space group: Cmmm (#65)

Basic Information

Formula
Pm5ErRh6
Alex-ID
agm006114986
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.78
ų
Cell a
4.9687
Å
Cell b
6.9286
Å
Cell c
7.8662
Å
α angle
90.00
°
β angle
71.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5ErRh6
Pm
5.00 · 41.7%
Rh
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.7209
eV/atom
Corrected total energy
-81.0756
eV
Raw total energy
-81.0756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
7.6962
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PmEr5Rh6 PmRh

Computed at

2023-09-18 07:49:33.274186

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: agm006114986).

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 agm006114986
data_agm006114986
_cell_length_a     4.96866
_cell_length_b     6.92865
_cell_length_c     7.86616
_cell_angle_alpha  89.99974
_cell_angle_beta   71.48313
_cell_angle_gamma  89.99925
_cell_volume       256.78146
_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 0.66651 0.50000 0.66692 1.00000
  Pm2 Pm 0.33413 1.00000 0.33170 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66587 0.00000 0.66830 1.00000
  Pm5 Pm 0.33349 0.50000 0.33308 1.00000
  Rh1 Rh 0.83659 0.75307 0.32709 1.00000
  Rh2 Rh 0.83658 0.24693 0.32709 1.00000
  Rh3 Rh 0.50001 0.24290 1.00000 1.00000
  Rh4 Rh 0.49999 0.75710 0.00000 1.00000
  Rh5 Rh 0.16342 0.75307 0.67291 1.00000
  Rh6 Rh 0.16341 0.24693 0.67291 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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