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Tb3Dy3In2Rh

Alexandria ALEX

Alex-ID: agm033502702 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb3Dy3In2Rh
Alex-ID
agm033502702
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
248.72
ų
Cell a
8.6944
Å
Cell b
8.6944
Å
Cell c
3.7993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy3In2Rh
Tb
3.00 · 33.3%
Dy
3.00 · 33.3%
In
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.4298
eV/atom
Corrected total energy
-44.4673
eV
Raw total energy
-44.4673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1783
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tb4InRh Dy4InRh Tb2In

Computed at

2025-04-01 18:22:09

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: agm033502702).

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 agm033502702
data_agm033502702
_cell_length_a     8.69443
_cell_length_b     8.69443
_cell_length_c     3.79926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.72066
_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 0.00000 0.75624 0.00000 1.00000
  Tb2 Tb 0.24376 0.24376 0.00000 1.00000
  Tb3 Tb 0.75624 0.00000 0.00000 1.00000
  Dy1 Dy 0.39422 0.00000 0.50000 1.00000
  Dy2 Dy 0.60578 0.60578 0.50000 1.00000
  Dy3 Dy 0.00000 0.39422 0.50000 1.00000
  In1 In 0.66667 0.33333 0.00000 1.00000
  In2 In 0.33333 0.66667 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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