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Ca3Rh6Pb5

Alexandria ALEX

Alex-ID: agm017325067 · Space group: Immm (#71)

Basic Information

Formula
Ca3Rh6Pb5
Alex-ID
agm017325067
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.03
ų
Cell a
8.5541
Å
Cell b
8.5541
Å
Cell c
10.0254
Å
α angle
54.06
°
β angle
125.94
°
γ angle
148.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Rh6Pb5
Ca
3.00 · 21.4%
Rh
6.00 · 42.9%
Pb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.3246
eV/atom
Corrected total energy
-73.2010
eV
Raw total energy
-73.2010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.7095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_18_spg71

Decomposition

CaRhPb CaRh2 Ca(Rh2Pb3)2

Computed at

2025-02-06 23:33:59

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: agm017325067).

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 agm017325067
data_agm017325067
_cell_length_a     8.55415
_cell_length_b     8.55415
_cell_length_c     10.02540
_cell_angle_alpha  54.06142
_cell_angle_beta   125.93858
_cell_angle_gamma  148.10351
_cell_volume       307.02798
_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
  Ca1 Ca 0.68607 0.31393 0.18609 1.00000
  Ca2 Ca 0.31393 0.68607 0.81391 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.88751 0.11249 0.65769 1.00000
  Rh2 Rh 0.11249 0.88751 0.34231 1.00000
  Rh3 Rh 0.88742 0.11258 0.11686 1.00000
  Rh4 Rh 0.49994 0.50006 0.17596 1.00000
  Rh5 Rh 0.50006 0.49994 0.82404 1.00000
  Rh6 Rh 0.11258 0.88742 0.88314 1.00000
  Pb1 Pb 0.67473 0.32527 0.83427 1.00000
  Pb2 Pb 0.32514 0.67486 0.48465 1.00000
  Pb3 Pb 0.67486 0.32514 0.51535 1.00000
  Pb4 Pb 0.00000 0.00000 0.00000 1.00000
  Pb5 Pb 0.32527 0.67473 0.16573 1.00000
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