Tb5(PrHo3)2

Alexandria ALEX

Alex-ID: agm005669343 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Tb5(PrHo3)2

Alex-ID

agm005669343

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

850.36

Å³

Cell a

3.5824

Cell b

11.7067

Cell c

20.2769

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb5(PrHo3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1058

eV/atom

Formation energy

0.1013

eV/atom

Corrected total energy

-117.7685

Raw total energy

-117.7685

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

33.7973

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb2Ho Tb5Pr3 TbPrHo4

Computed at

2023-06-20 12:28:01.592696

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: agm005669343).

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 agm005669343
data_agm005669343
_cell_length_a     3.58237
_cell_length_b     11.70666
_cell_length_c     20.27688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       850.36419
_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 0.50000 0.29983 0.44809 1.00000
  Tb2 Tb 0.50000 0.70017 0.55191 1.00000
  Tb3 Tb 0.50000 0.79983 0.05191 1.00000
  Tb4 Tb 0.50000 0.20017 0.94809 1.00000
  Tb5 Tb 0.50000 0.59188 0.27914 1.00000
  Tb6 Tb 0.50000 0.40812 0.72086 1.00000
  Tb7 Tb 0.50000 0.09188 0.22086 1.00000
  Tb8 Tb 0.50000 0.90812 0.77914 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.33136 0.28269 1.00000
  Pr2 Pr 0.00000 0.66864 0.71731 1.00000
  Pr3 Pr 0.00000 0.83136 0.21731 1.00000
  Pr4 Pr 0.00000 0.16864 0.78269 1.00000
  Ho1 Ho 0.00000 0.07730 0.36495 1.00000
  Ho2 Ho 0.00000 0.92270 0.63505 1.00000
  Ho3 Ho 0.00000 0.57730 0.13505 1.00000
  Ho4 Ho 0.00000 0.42270 0.86495 1.00000
  Ho5 Ho 0.50000 0.32004 0.12593 1.00000
  Ho6 Ho 0.50000 0.67996 0.87407 1.00000
  Ho7 Ho 0.50000 0.82004 0.37407 1.00000
  Ho8 Ho 0.50000 0.17996 0.62593 1.00000
  Ho9 Ho 0.00000 0.55967 0.42300 1.00000
  Ho10 Ho 0.00000 0.44033 0.57700 1.00000
  Ho11 Ho 0.00000 0.05967 0.07700 1.00000
  Ho12 Ho 0.00000 0.94033 0.92300 1.00000

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