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Tb(DyRh)3

Alexandria ALEX

Alex-ID: agm003545819 · Space group: Cmmm (#65)

Basic Information

Formula
Tb(DyRh)3
Alex-ID
agm003545819
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
322.31
ų
Cell a
6.9247
Å
Cell b
6.9247
Å
Cell c
6.7216
Å
α angle
90.03
°
β angle
90.03
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(DyRh)3
Tb
2.00 · 14.3%
Dy
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.7150
eV/atom
Corrected total energy
-91.0059
eV
Raw total energy
-91.0059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.7561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Tb5Rh3 TbDy2Rh3 Dy5Rh3

Computed at

2022-04-04 06:32:19.422603

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: agm003545819).

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 agm003545819
data_agm003545819
_cell_length_a     6.92469
_cell_length_b     6.92469
_cell_length_c     6.72165
_cell_angle_alpha  90.03346
_cell_angle_beta   90.03346
_cell_angle_gamma  90.34075
_cell_volume       322.30641
_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 0.75078 0.75078 0.99930 1.00000
  Tb2 Tb 0.24922 0.24922 0.00070 1.00000
  Dy1 Dy 0.75512 0.75512 0.49936 1.00000
  Dy2 Dy 0.24574 0.75426 0.50000 1.00000
  Dy3 Dy 0.75426 0.24574 0.50000 1.00000
  Dy4 Dy 0.24192 0.75808 0.00000 1.00000
  Dy5 Dy 0.75808 0.24192 0.00000 1.00000
  Dy6 Dy 0.24488 0.24488 0.50064 1.00000
  Rh1 Rh 0.99995 0.99995 0.25039 1.00000
  Rh2 Rh 0.00002 0.49997 0.74919 1.00000
  Rh3 Rh 0.49997 0.00002 0.74919 1.00000
  Rh4 Rh 0.99998 0.50003 0.25081 1.00000
  Rh5 Rh 0.50003 0.99998 0.25081 1.00000
  Rh6 Rh 0.00005 0.00005 0.74961 1.00000
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