Navigation

HEAS Data Platform · Materials Science Database

Ca6Rh2Pb

Alexandria ALEX

Alex-ID: agm005807412 · Space group: Immm (#71)

Basic Information

Formula
Ca6Rh2Pb
Alex-ID
agm005807412
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
513.06
ų
Cell a
8.7574
Å
Cell b
8.7574
Å
Cell c
8.7574
Å
α angle
103.65
°
β angle
112.50
°
γ angle
112.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Rh2Pb
Ca
12.00 · 66.7%
Rh
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.4030
eV/atom
Corrected total energy
-68.1006
eV
Raw total energy
-68.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
15.2337
Total magnetisation
1.6371
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ca5Rh2Pb Ca2Pb Ca5Rh2

Computed at

2023-07-06 13:57:46.876188

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: agm005807412).

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 agm005807412
data_agm005807412
_cell_length_a     8.75739
_cell_length_b     8.75739
_cell_length_c     8.75739
_cell_angle_alpha  103.64754
_cell_angle_beta   112.50053
_cell_angle_gamma  112.41793
_cell_volume       513.06227
_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 0.52976 0.71113 0.81863 1.00000
  Ca2 Ca 0.47024 0.28887 0.18137 1.00000
  Ca3 Ca 0.10750 0.28887 0.81863 1.00000
  Ca4 Ca 0.89250 0.71113 0.18137 1.00000
  Ca5 Ca 0.79367 0.76096 0.55463 1.00000
  Ca6 Ca 0.20633 0.23904 0.44537 1.00000
  Ca7 Ca 0.20633 0.76096 0.96728 1.00000
  Ca8 Ca 0.79367 0.23904 0.03272 1.00000
  Ca9 Ca 0.68796 0.35715 0.66919 1.00000
  Ca10 Ca 0.31204 0.64285 0.33081 1.00000
  Ca11 Ca 0.31204 0.98123 0.66919 1.00000
  Ca12 Ca 0.68796 0.01877 0.33081 1.00000
  Rh1 Rh 0.50000 0.37694 0.87694 1.00000
  Rh2 Rh 0.50000 0.62306 0.12306 1.00000
  Rh3 Rh 0.64903 0.00000 0.64903 1.00000
  Rh4 Rh 0.35097 1.00000 0.35097 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link