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Ca6Pd2Rh

Alexandria ALEX

Alex-ID: agm005646096 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca6Pd2Rh
Alex-ID
agm005646096
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
518.10
ų
Cell a
6.6924
Å
Cell b
7.8100
Å
Cell c
9.9160
Å
α angle
90.00
°
β angle
91.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Pd2Rh
Ca
12.00 · 66.7%
Pd
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.4350
eV/atom
Corrected total energy
-67.3295
eV
Raw total energy
-67.3295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ca7Pd3 Ca4PdRh Ca3Pd2

Computed at

2023-07-06 14:02:34.718706

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: agm005646096).

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 agm005646096
data_agm005646096
_cell_length_a     6.69245
_cell_length_b     7.80995
_cell_length_c     9.91598
_cell_angle_alpha  90.00000
_cell_angle_beta   91.52221
_cell_angle_gamma  90.00000
_cell_volume       518.10265
_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 0.14629 0.04177 0.24600 1.00000
  Ca2 Ca 0.15786 0.32047 0.56334 1.00000
  Ca3 Ca 0.15541 0.33235 0.93004 1.00000
  Ca4 Ca 0.34459 0.83235 0.56996 1.00000
  Ca5 Ca 0.34214 0.82047 0.93666 1.00000
  Ca6 Ca 0.35371 0.54177 0.25400 1.00000
  Ca7 Ca 0.85371 0.95823 0.75400 1.00000
  Ca8 Ca 0.84214 0.67953 0.43666 1.00000
  Ca9 Ca 0.84459 0.66765 0.06996 1.00000
  Ca10 Ca 0.65541 0.16765 0.43004 1.00000
  Ca11 Ca 0.65786 0.17953 0.06334 1.00000
  Ca12 Ca 0.64629 0.45823 0.74600 1.00000
  Pd1 Pd 0.05281 0.62227 0.73557 1.00000
  Pd2 Pd 0.44719 0.12227 0.76443 1.00000
  Pd3 Pd 0.55281 0.87773 0.23557 1.00000
  Pd4 Pd 0.94719 0.37773 0.26443 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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