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Pm3Ag2Rh7

Alexandria ALEX

Alex-ID: agm025797709 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Ag2Rh7
Alex-ID
agm025797709
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.37
ų
Cell a
9.3647
Å
Cell b
9.3647
Å
Cell c
9.3647
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ag2Rh7
Pm
3.00 · 25.0%
Ag
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.4458
eV/atom
Corrected total energy
-76.7638
eV
Raw total energy
-76.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
10.3554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PmRh3 PmRh2 Ag

Computed at

2025-05-17 10:23:05

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: agm025797709).

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 agm025797709
data_agm025797709
_cell_length_a     9.36473
_cell_length_b     9.36473
_cell_length_c     9.36473
_cell_angle_alpha  33.54476
_cell_angle_beta   33.54476
_cell_angle_gamma  33.54476
_cell_volume       223.36882
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.13991 0.13991 0.13991 1.00000
  Pm3 Pm 0.86009 0.86009 0.86009 1.00000
  Ag1 Ag 0.33385 0.33385 0.33385 1.00000
  Ag2 Ag 0.66615 0.66615 0.66615 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.08231 0.58900 0.58900 1.00000
  Rh3 Rh 0.58900 0.58900 0.08231 1.00000
  Rh4 Rh 0.58900 0.08231 0.58900 1.00000
  Rh5 Rh 0.91769 0.41100 0.41100 1.00000
  Rh6 Rh 0.41100 0.91769 0.41100 1.00000
  Rh7 Rh 0.41100 0.41100 0.91769 1.00000
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