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Ca3RhAu5

Alexandria ALEX

Alex-ID: agm072229906 · Space group: P1 (#1)

Basic Information

Formula
Ca3RhAu5
Alex-ID
agm072229906
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.99
ų
Cell a
4.6923
Å
Cell b
5.6722
Å
Cell c
8.6058
Å
α angle
101.62
°
β angle
91.80
°
γ angle
115.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3RhAu5
Ca
3.00 · 33.3%
Rh
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.5620
eV/atom
Corrected total energy
-34.8027
eV
Raw total energy
-34.8027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1123
eV
DOS at Fermi level
2.7107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1020_spg8

Decomposition

Ca3Au5 Rh

Computed at

2024-09-23 21:30:11.437648

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: agm072229906).

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 agm072229906
data_agm072229906
_cell_length_a     4.69228
_cell_length_b     5.67218
_cell_length_c     8.60584
_cell_angle_alpha  101.62310
_cell_angle_beta   91.79907
_cell_angle_gamma  115.32865
_cell_volume       200.98783
_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 0.16186 0.90998 0.62339 1.00000
  Ca2 Ca 0.81189 0.27496 0.36022 1.00000
  Ca3 Ca 0.34992 0.45887 0.02131 1.00000
  Rh1 Rh 0.93267 0.80501 0.90536 1.00000
  Au1 Au 0.56668 0.03835 0.00658 1.00000
  Au2 Au 0.44964 0.51500 0.65335 1.00000
  Au3 Au 0.53415 0.69544 0.37783 1.00000
  Au4 Au 0.09715 0.85100 0.22567 1.00000
  Au5 Au 0.84261 0.28882 0.75050 1.00000
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