Tb14(PrRh2)3

Alexandria ALEX

Alex-ID: agm008445895 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula

Tb14(PrRh2)3

Alex-ID

agm008445895

Elements

Sites

Space group

P3m1 (#156)

Crystal system

trigonal

Volume

628.21

Å³

Cell a

9.9251

Cell b

9.9251

Cell c

7.3638

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb14(PrRh2)3

14.00 · 60.9%

3.00 · 13.0%

6.00 · 26.1%

Energy & Stability

Energy above hull

0.2026

eV/atom

Formation energy

-0.3250

eV/atom

Corrected total energy

-130.7880

Raw total energy

-130.7880

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.7373

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B6C14_6_spg1

Decomposition

Tb7Rh3 Pr

Computed at

2024-06-01 12:19:10.892573

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: agm008445895).

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 agm008445895
data_agm008445895
_cell_length_a     9.92509
_cell_length_b     9.92509
_cell_length_c     7.36380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       628.20600
_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 0.16731 0.33461 0.04072 1.00000
  Tb2 Tb 0.66539 0.83269 0.04072 1.00000
  Tb3 Tb 0.16731 0.83269 0.04072 1.00000
  Tb4 Tb 0.16665 0.33330 0.54205 1.00000
  Tb5 Tb 0.66670 0.83335 0.54205 1.00000
  Tb6 Tb 0.16665 0.83335 0.54205 1.00000
  Tb7 Tb 0.00000 0.00000 0.30983 1.00000
  Tb8 Tb 0.33333 0.66667 0.79328 1.00000
  Tb9 Tb 0.79860 0.20140 0.83220 1.00000
  Tb10 Tb 0.79860 0.59720 0.83220 1.00000
  Tb11 Tb 0.40280 0.20140 0.83220 1.00000
  Tb12 Tb 0.53012 0.46988 0.25945 1.00000
  Tb13 Tb 0.53012 0.06024 0.25945 1.00000
  Tb14 Tb 0.93976 0.46988 0.25945 1.00000
  Pr1 Pr 0.00000 0.00000 0.82850 1.00000
  Pr2 Pr 0.33333 0.66667 0.31080 1.00000
  Pr3 Pr 0.66667 0.33333 0.53961 1.00000
  Rh1 Rh 0.85074 0.14926 0.18697 1.00000
  Rh2 Rh 0.85074 0.70148 0.18697 1.00000
  Rh3 Rh 0.29852 0.14926 0.18697 1.00000
  Rh4 Rh 0.48765 0.51235 0.65792 1.00000
  Rh5 Rh 0.48765 0.97529 0.65792 1.00000
  Rh6 Rh 0.02471 0.51235 0.65792 1.00000

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