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Pm3Si4Rh7

Alexandria ALEX

Alex-ID: agm005697018 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Si4Rh7
Alex-ID
agm005697018
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.79
ų
Cell a
4.0512
Å
Cell b
7.9557
Å
Cell c
8.2164
Å
α angle
70.67
°
β angle
75.73
°
γ angle
75.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Si4Rh7
Pm
3.00 · 21.4%
Si
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.9572
eV/atom
Corrected total energy
-100.8053
eV
Raw total energy
-100.8053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0663
eV
DOS at Fermi level
6.0526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

PmSi2Rh3 PmSiRh2

Computed at

2023-06-29 17:39:38.626906

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: agm005697018).

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 agm005697018
data_agm005697018
_cell_length_a     4.05118
_cell_length_b     7.95565
_cell_length_c     8.21637
_cell_angle_alpha  70.66669
_cell_angle_beta   75.72765
_cell_angle_gamma  75.24949
_cell_volume       237.79368
_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 0.32952 0.17442 0.16654 1.00000
  Pm2 Pm 0.67048 0.82558 0.83346 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66540 0.45275 0.21646 1.00000
  Si2 Si 0.33460 0.54726 0.78354 1.00000
  Si3 Si 0.88598 0.89031 0.33772 1.00000
  Si4 Si 0.11402 0.10969 0.66228 1.00000
  Rh1 Rh 0.30456 0.84363 0.54725 1.00000
  Rh2 Rh 0.49614 0.23728 0.77043 1.00000
  Rh3 Rh 0.83613 0.40638 0.92137 1.00000
  Rh4 Rh 0.69544 0.15637 0.45275 1.00000
  Rh5 Rh 0.16387 0.59362 0.07863 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50386 0.76272 0.22957 1.00000
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