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Pr3Si4Rh7

Alexandria ALEX

Alex-ID: agm005696964 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Si4Rh7
Alex-ID
agm005696964
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.06
ų
Cell a
4.0773
Å
Cell b
8.0200
Å
Cell c
8.2634
Å
α angle
70.97
°
β angle
75.72
°
γ angle
75.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Si4Rh7
Pr
3.00 · 21.4%
Si
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.9036
eV/atom
Corrected total energy
-100.1537
eV
Raw total energy
-100.1537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
6.5294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

PrSiRh2 PrSi2Rh3

Computed at

2023-06-29 17:38:54.474832

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: agm005696964).

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 agm005696964
data_agm005696964
_cell_length_a     4.07729
_cell_length_b     8.02001
_cell_length_c     8.26340
_cell_angle_alpha  70.97381
_cell_angle_beta   75.71723
_cell_angle_gamma  75.27413
_cell_volume       243.06041
_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
  Pr1 Pr 0.32907 0.17460 0.16725 1.00000
  Pr2 Pr 0.67093 0.82540 0.83275 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66491 0.45618 0.21399 1.00000
  Si2 Si 0.33509 0.54382 0.78601 1.00000
  Si3 Si 0.88527 0.89051 0.33895 1.00000
  Si4 Si 0.11473 0.10949 0.66105 1.00000
  Rh1 Rh 0.30484 0.84348 0.54684 1.00000
  Rh2 Rh 0.49648 0.23662 0.77042 1.00000
  Rh3 Rh 0.83610 0.40639 0.92141 1.00000
  Rh4 Rh 0.69516 0.15652 0.45316 1.00000
  Rh5 Rh 0.16390 0.59361 0.07859 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50352 0.76338 0.22958 1.00000
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