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Cs2RhPb

Alexandria ALEX

Alex-ID: agm005497088 · Space group: I-42d (#122)

Basic Information

Formula
Cs2RhPb
Alex-ID
agm005497088
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
433.86
ų
Cell a
9.5000
Å
Cell b
9.5000
Å
Cell c
9.5000
Å
α angle
94.29
°
β angle
94.29
°
γ angle
148.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RhPb
Cs
4.00 · 50.0%
Rh
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3196
eV/atom
Formation energy
0.1925
eV/atom
Corrected total energy
-24.0049
eV
Raw total energy
-24.0049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cs Rh CsPb

Computed at

2023-03-19 03:35:14.700857

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: agm005497088).

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 agm005497088
data_agm005497088
_cell_length_a     9.50004
_cell_length_b     9.50004
_cell_length_c     9.50004
_cell_angle_alpha  94.28876
_cell_angle_beta   94.28876
_cell_angle_gamma  148.25888
_cell_volume       433.86242
_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
  Cs1 Cs 0.62500 0.28880 0.16380 1.00000
  Cs2 Cs 0.12500 0.46120 0.83620 1.00000
  Cs3 Cs 0.71120 0.87500 0.33620 1.00000
  Cs4 Cs 0.53880 0.37500 0.66380 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
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