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Ca4Ag2Rh

Alexandria ALEX

Alex-ID: agm005994677 · Space group: R-3m (#166)

Basic Information

Formula
Ca4Ag2Rh
Alex-ID
agm005994677
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.84
ų
Cell a
5.1059
Å
Cell b
5.1059
Å
Cell c
8.8685
Å
α angle
73.27
°
β angle
73.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ag2Rh
Ca
4.00 · 57.1%
Rh
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.2790
eV/atom
Corrected total energy
-23.0150
eV
Raw total energy
-23.0150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Ca5AgRh2 CaAg

Computed at

2023-09-03 13:11:36

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: agm005994677).

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 agm005994677
data_agm005994677
_cell_length_a     5.10586
_cell_length_b     5.10586
_cell_length_c     8.86853
_cell_angle_alpha  73.26989
_cell_angle_beta   73.26990
_cell_angle_gamma  60.00000
_cell_volume       188.84080
_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 0.87933 0.87933 0.36202 1.00000
  Ca2 Ca 0.12067 0.12067 0.63798 1.00000
  Ca3 Ca 0.62898 0.62898 0.11305 1.00000
  Ca4 Ca 0.37102 0.37102 0.88695 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.74974 0.74974 0.75078 1.00000
  Ag2 Ag 0.25026 0.25026 0.24922 1.00000
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