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Tb3Cd3RhAu2

Alexandria ALEX

Alex-ID: agm034782588 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Cd3RhAu2
Alex-ID
agm034782588
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
204.17
ų
Cell a
7.5847
Å
Cell b
7.5847
Å
Cell c
4.0981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Cd3RhAu2
Tb
3.00 · 33.3%
Cd
3.00 · 33.3%
Rh
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.6263
eV/atom
Corrected total energy
-36.2108
eV
Raw total energy
-36.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

TbCdRh TbCdAu

Computed at

2024-12-23 11:31:38

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: agm034782588).

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 agm034782588
data_agm034782588
_cell_length_a     7.58468
_cell_length_b     7.58468
_cell_length_c     4.09808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.16745
_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
  Tb1 Tb 0.60429 0.60429 0.00000 1.00000
  Tb2 Tb 0.00000 0.39571 0.00000 1.00000
  Tb3 Tb 0.39571 0.00000 0.00000 1.00000
  Cd1 Cd 0.75205 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.75205 0.50000 1.00000
  Cd3 Cd 0.24795 0.24795 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.50000 1.00000
  Au2 Au 0.33333 0.66667 0.50000 1.00000
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