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Ca2Cd5Ag2Rh

Alexandria ALEX

Alex-ID: agm005136254 · Space group: P4/mbm (#127)

Basic Information

Formula
Ca2Cd5Ag2Rh
Alex-ID
agm005136254
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
449.09
ų
Cell a
4.1141
Å
Cell b
10.4480
Å
Cell c
10.4480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd5Ag2Rh
Ca
4.00 · 20.0%
Cd
10.00 · 50.0%
Ag
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.1808
eV/atom
Corrected total energy
-46.9674
eV
Raw total energy
-46.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ca(CdAg2)2 CaCd2Ag Cd41Rh8 CaCd2Rh

Computed at

2022-07-14 16:56:37.579084

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: agm005136254).

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 agm005136254
data_agm005136254
_cell_length_a     4.11408
_cell_length_b     10.44796
_cell_length_c     10.44796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.09310
_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 0.00000 0.67589 0.17589 1.00000
  Ca2 Ca 0.00000 0.32411 0.82411 1.00000
  Ca3 Ca 0.00000 0.17589 0.32411 1.00000
  Ca4 Ca 0.00000 0.82411 0.67589 1.00000
  Cd1 Cd 0.50000 0.18997 0.05495 1.00000
  Cd2 Cd 0.50000 0.81003 0.94505 1.00000
  Cd3 Cd 0.50000 0.05495 0.81003 1.00000
  Cd4 Cd 0.50000 0.68997 0.44505 1.00000
  Cd5 Cd 0.50000 0.94505 0.18997 1.00000
  Cd6 Cd 0.50000 0.31003 0.55495 1.00000
  Cd7 Cd 0.50000 0.55495 0.68997 1.00000
  Cd8 Cd 0.50000 0.44505 0.31003 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.12580 0.62580 1.00000
  Ag2 Ag 0.00000 0.87420 0.37420 1.00000
  Ag3 Ag 0.00000 0.62580 0.87420 1.00000
  Ag4 Ag 0.00000 0.37420 0.12580 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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