Tb(AsRh2)2

Alexandria ALEX

Alex-ID: agm005960249 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Tb(AsRh2)2

Alex-ID

agm005960249

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

463.66

Å³

Cell a

4.1830

Cell b

6.5715

Cell c

16.8676

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb(AsRh2)2

16.00 · 57.1%

8.00 · 28.6%

4.00 · 14.3%

Energy & Stability

Energy above hull

0.0716

eV/atom

Formation energy

-0.6821

eV/atom

Corrected total energy

-192.4462

Raw total energy

-192.4462

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.1360

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2519_spg62

Decomposition

Tb3As4Rh7 TbAs3Rh5 Rh

Computed at

2023-08-31 14:01:25

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: agm005960249).

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 agm005960249
data_agm005960249
_cell_length_a     4.18298
_cell_length_b     6.57148
_cell_length_c     16.86763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.66424
_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
  Rh1 Rh 0.25000 0.21147 0.71446 1.00000
  Rh2 Rh 0.75000 0.78853 0.28554 1.00000
  Rh3 Rh 0.75000 0.71147 0.78554 1.00000
  Rh4 Rh 0.25000 0.28853 0.21446 1.00000
  Rh5 Rh 0.25000 0.62439 0.67524 1.00000
  Rh6 Rh 0.75000 0.37561 0.32476 1.00000
  Rh7 Rh 0.75000 0.12439 0.82476 1.00000
  Rh8 Rh 0.25000 0.87561 0.17524 1.00000
  Rh9 Rh 0.25000 0.14055 0.53028 1.00000
  Rh10 Rh 0.75000 0.85945 0.46972 1.00000
  Rh11 Rh 0.75000 0.64055 0.96972 1.00000
  Rh12 Rh 0.25000 0.35945 0.03028 1.00000
  Rh13 Rh 0.25000 0.50802 0.43269 1.00000
  Rh14 Rh 0.75000 0.49198 0.56731 1.00000
  Rh15 Rh 0.75000 0.00802 0.06731 1.00000
  Rh16 Rh 0.25000 0.99198 0.93269 1.00000
  As1 As 0.25000 0.75207 0.53931 1.00000
  As2 As 0.75000 0.24793 0.46069 1.00000
  As3 As 0.75000 0.25207 0.96069 1.00000
  As4 As 0.25000 0.74793 0.03931 1.00000
  As5 As 0.25000 0.90094 0.79129 1.00000
  As6 As 0.75000 0.09906 0.20871 1.00000
  As7 As 0.75000 0.40094 0.70871 1.00000
  As8 As 0.25000 0.59906 0.29129 1.00000
  Tb1 Tb 0.75000 0.96374 0.64155 1.00000
  Tb2 Tb 0.25000 0.03626 0.35845 1.00000
  Tb3 Tb 0.25000 0.46374 0.85845 1.00000
  Tb4 Tb 0.75000 0.53626 0.14155 1.00000

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