Tb21(Tl2Rh5)2

Alexandria ALEX

Alex-ID: agm008522716 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula

Tb21(Tl2Rh5)2

Alex-ID

agm008522716

Elements

Sites

Space group

I4/mcm (#140)

Crystal system

tetragonal

Volume

1,733.54

Å³

Cell a

15.0934

Cell b

15.0934

Cell c

15.0934

α angle

134.29

β angle

134.29

γ angle

66.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb21(Tl2Rh5)2

42.00 · 60.0%

8.00 · 11.4%

20.00 · 28.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6632

eV/atom

Corrected total energy

-406.9440

Raw total energy

-406.9440

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

47.7589

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

A4B10C21_1_spg140

Decomposition

Tb21(Tl2Rh5)2

Computed at

2025-02-22 07:31:09

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: agm008522716).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008522716
data_agm008522716
_cell_length_a     15.09345
_cell_length_b     15.09345
_cell_length_c     15.09345
_cell_angle_alpha  134.29495
_cell_angle_beta   134.29495
_cell_angle_gamma  66.62768
_cell_volume       1733.53561
_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 0.51193 0.38868 0.28111 1.00000
  Tb2 Tb 0.48807 0.61132 0.71889 1.00000
  Tb3 Tb 0.10757 0.23082 0.71889 1.00000
  Tb4 Tb 0.23082 0.51193 0.12325 1.00000
  Tb5 Tb 0.98807 0.26918 0.87675 1.00000
  Tb6 Tb 0.89243 0.76918 0.28111 1.00000
  Tb7 Tb 0.76918 0.48807 0.87675 1.00000
  Tb8 Tb 0.01193 0.73082 0.12325 1.00000
  Tb9 Tb 0.38868 0.10757 0.87675 1.00000
  Tb10 Tb 0.39243 0.11132 0.12325 1.00000
  Tb11 Tb 0.61132 0.89243 0.12325 1.00000
  Tb12 Tb 0.60757 0.88868 0.87675 1.00000
  Tb13 Tb 0.26918 0.39243 0.28111 1.00000
  Tb14 Tb 0.73082 0.60757 0.71889 1.00000
  Tb15 Tb 0.11132 0.98807 0.71889 1.00000
  Tb16 Tb 0.88868 0.01193 0.28111 1.00000
  Tb17 Tb 0.39941 0.89941 0.50000 1.00000
  Tb18 Tb 0.60059 0.10059 0.50000 1.00000
  Tb19 Tb 0.89941 0.39941 0.50000 1.00000
  Tb20 Tb 0.10059 0.60059 0.50000 1.00000
  Tb21 Tb 0.65067 0.15067 0.80134 1.00000
  Tb22 Tb 0.34933 0.84933 0.19866 1.00000
  Tb23 Tb 0.84933 0.65067 0.50000 1.00000
  Tb24 Tb 0.15067 0.34933 0.50000 1.00000
  Tb25 Tb 0.50722 0.63034 0.27608 1.00000
  Tb26 Tb 0.49278 0.36966 0.72392 1.00000
  Tb27 Tb 0.35426 0.23114 0.72392 1.00000
  Tb28 Tb 0.23114 0.50722 0.87688 1.00000
  Tb29 Tb 0.99278 0.26886 0.12312 1.00000
  Tb30 Tb 0.64574 0.76886 0.27608 1.00000
  Tb31 Tb 0.76886 0.49278 0.12312 1.00000
  Tb32 Tb 0.00722 0.73114 0.87688 1.00000
  Tb33 Tb 0.63034 0.35426 0.12312 1.00000
  Tb34 Tb 0.14574 0.86966 0.87688 1.00000
  Tb35 Tb 0.36966 0.64574 0.87688 1.00000
  Tb36 Tb 0.85426 0.13034 0.12312 1.00000
  Tb37 Tb 0.26886 0.14574 0.27608 1.00000
  Tb38 Tb 0.73114 0.85426 0.72392 1.00000
  Tb39 Tb 0.86966 0.99278 0.72392 1.00000
  Tb40 Tb 0.13034 0.00722 0.27608 1.00000
  Tb41 Tb 0.25000 0.75000 0.50000 1.00000
  Tb42 Tb 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.97044 0.47044 0.80947 1.00000
  Tl2 Tl 0.02956 0.52956 0.19053 1.00000
  Tl3 Tl 0.66097 0.16097 0.19053 1.00000
  Tl4 Tl 0.16097 0.97044 0.50000 1.00000
  Tl5 Tl 0.52956 0.33903 0.50000 1.00000
  Tl6 Tl 0.33903 0.83903 0.80947 1.00000
  Tl7 Tl 0.83903 0.02956 0.50000 1.00000
  Tl8 Tl 0.47044 0.66097 0.50000 1.00000
  Rh1 Rh 0.57741 0.07741 0.86728 1.00000
  Rh2 Rh 0.42259 0.92259 0.13272 1.00000
  Rh3 Rh 0.21013 0.71013 0.13272 1.00000
  Rh4 Rh 0.71013 0.57741 0.50000 1.00000
  Rh5 Rh 0.92259 0.78987 0.50000 1.00000
  Rh6 Rh 0.78987 0.28987 0.86728 1.00000
  Rh7 Rh 0.28987 0.42259 0.50000 1.00000
  Rh8 Rh 0.07741 0.21013 0.50000 1.00000
  Rh9 Rh 0.09975 0.59975 0.69949 1.00000
  Rh10 Rh 0.90025 0.40025 0.30051 1.00000
  Rh11 Rh 0.40025 0.09975 0.50000 1.00000
  Rh12 Rh 0.59975 0.90025 0.50000 1.00000
  Rh13 Rh 0.50000 0.50000 0.00000 1.00000
  Rh14 Rh 0.00000 0.00000 0.00000 1.00000
  Rh15 Rh 0.36872 0.36872 0.00000 1.00000
  Rh16 Rh 0.63128 0.63128 0.00000 1.00000
  Rh17 Rh 0.13128 0.13128 0.00000 1.00000
  Rh18 Rh 0.86872 0.86872 0.00000 1.00000
  Rh19 Rh 0.25000 0.25000 0.00000 1.00000
  Rh20 Rh 0.75000 0.75000 0.00000 1.00000

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