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Pm7AgRh4

Alexandria ALEX

Alex-ID: agm003666836 · Space group: C2/m (#12)

Basic Information

Formula
Pm7AgRh4
Alex-ID
agm003666836
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.37
ų
Cell a
5.5971
Å
Cell b
8.5829
Å
Cell c
7.4436
Å
α angle
74.94
°
β angle
67.92
°
γ angle
70.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7AgRh4
Pm
7.00 · 58.3%
Ag
1.00 · 8.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
-0.3858
eV/atom
Corrected total energy
-70.1415
eV
Raw total energy
-70.1415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
8.6930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pm5Rh3 Pm2AgRh

Computed at

2022-04-20 13:46:42.624015

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: agm003666836).

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 agm003666836
data_agm003666836
_cell_length_a     5.59710
_cell_length_b     8.58286
_cell_length_c     7.44361
_cell_angle_alpha  74.93509
_cell_angle_beta   67.91594
_cell_angle_gamma  70.97003
_cell_volume       309.36809
_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 0.79378 0.88127 0.53117 1.00000
  Pm2 Pm 0.20622 0.11873 0.46883 1.00000
  Pm3 Pm 0.07808 0.63147 0.21236 1.00000
  Pm4 Pm 0.92192 0.36853 0.78764 1.00000
  Pm5 Pm 0.32441 0.62503 0.72614 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.67559 0.37497 0.27386 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.56697 0.22145 0.64460 1.00000
  Rh2 Rh 0.43303 0.77855 0.35540 1.00000
  Rh3 Rh 0.70466 0.65959 0.93109 1.00000
  Rh4 Rh 0.29534 0.34041 0.06891 1.00000
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