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Tb3Dy2TmRh6

Alexandria ALEX

Alex-ID: agm016709233 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3Dy2TmRh6
Alex-ID
agm016709233
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.24
ų
Cell a
7.6273
Å
Cell b
7.6273
Å
Cell c
6.8868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2TmRh6
Tb
3.00 · 25.0%
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.8667
eV/atom
Corrected total energy
-82.0846
eV
Raw total energy
-82.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.4457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Tb2DyRh3 DyTm2Rh3

Computed at

2024-12-06 03:49:36

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: agm016709233).

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 agm016709233
data_agm016709233
_cell_length_a     7.62728
_cell_length_b     7.62728
_cell_length_c     6.88677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.97613
_cell_volume       241.24472
_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 0.83348 0.16652 0.00000 1.00000
  Tb2 Tb 0.16652 0.83348 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.16616 0.83384 0.50000 1.00000
  Dy2 Dy 0.83384 0.16616 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33415 0.66585 0.74749 1.00000
  Rh2 Rh 0.00000 0.00000 0.25393 1.00000
  Rh3 Rh 0.66585 0.33415 0.25251 1.00000
  Rh4 Rh 0.66585 0.33415 0.74749 1.00000
  Rh5 Rh 0.00000 0.00000 0.74607 1.00000
  Rh6 Rh 0.33415 0.66585 0.25251 1.00000
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