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SrPrRh3Pb4

Alexandria ALEX

Alex-ID: agm085740407 · Space group: P6/mmm (#191)

Basic Information

Formula
SrPrRh3Pb4
Alex-ID
agm085740407
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
240.13
ų
Cell a
5.8028
Å
Cell b
5.8028
Å
Cell c
8.2346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrRh3Pb4
Sr
1.00 · 11.1%
Pr
1.00 · 11.1%
Rh
3.00 · 33.3%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3086
eV/atom
Formation energy
-0.1127
eV/atom
Corrected total energy
-44.3750
eV
Raw total energy
-44.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

SrRhPb2 Sr(Rh2Pb3)2 PrRhPb PrRh2

Computed at

2025-02-23 11:40:15

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: agm085740407).

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 agm085740407
data_agm085740407
_cell_length_a     5.80282
_cell_length_b     5.80282
_cell_length_c     8.23455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.13167
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.33333 0.66667 0.77643 1.00000
  Pb2 Pb 0.66667 0.33333 0.22357 1.00000
  Pb3 Pb 0.66667 0.33333 0.77643 1.00000
  Pb4 Pb 0.33333 0.66667 0.22357 1.00000
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