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Ca3RhPb

Alexandria ALEX

Alex-ID: agm005802808 · Space group: Fmmm (#69)

Basic Information

Formula
Ca3RhPb
Alex-ID
agm005802808
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
277.42
ų
Cell a
5.9992
Å
Cell b
5.9992
Å
Cell c
8.9263
Å
α angle
102.48
°
β angle
102.47
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3RhPb
Ca
6.00 · 60.0%
Rh
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.4300
eV/atom
Corrected total energy
-38.4320
eV
Raw total energy
-38.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
4.7233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3515_spg2

Decomposition

Ca5Rh2Pb Ca2Pb CaRh2

Computed at

2023-07-07 13:26:59.812368

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: agm005802808).

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 agm005802808
data_agm005802808
_cell_length_a     5.99918
_cell_length_b     5.99918
_cell_length_c     8.92628
_cell_angle_alpha  102.47696
_cell_angle_beta   102.46851
_cell_angle_gamma  110.93411
_cell_volume       277.42258
_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 0.29831 0.79831 0.09661 1.00000
  Ca2 Ca 0.70169 0.20169 0.90339 1.00000
  Ca3 Ca 0.08637 0.19229 0.27866 1.00000
  Ca4 Ca 0.91363 0.80771 0.72134 1.00000
  Ca5 Ca 0.69231 0.58649 0.27880 1.00000
  Ca6 Ca 0.30769 0.41351 0.72120 1.00000
  Rh1 Rh 0.25013 0.25013 0.00000 1.00000
  Rh2 Rh 0.74987 0.74987 1.00000 1.00000
  Pb1 Pb 0.71855 0.21855 0.50000 1.00000
  Pb2 Pb 0.28145 0.78145 0.50000 1.00000
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