Tb(NdHo6)2

Alexandria ALEX

Alex-ID: agm005802859 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Tb(NdHo6)2

Alex-ID

agm005802859

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

961.11

Å³

Cell a

6.6123

Cell b

6.6123

Cell c

24.8966

α angle

83.46

β angle

96.54

γ angle

64.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb(NdHo6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1189

eV/atom

Formation energy

0.1151

eV/atom

Corrected total energy

-134.7858

Raw total energy

-134.7858

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0099

DOS at Fermi level

45.0336

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

TbNdHo4 Nd2Ho7 TbHo8

Computed at

2023-07-17 17:47:21.948359

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: agm005802859).

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 agm005802859
data_agm005802859
_cell_length_a     6.61233
_cell_length_b     6.61233
_cell_length_c     24.89655
_cell_angle_alpha  83.45623
_cell_angle_beta   96.54378
_cell_angle_gamma  64.64760
_cell_volume       961.11097
_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 0.49987 0.00013 0.99981 1.00000
  Tb2 Tb 0.00013 0.49987 0.00019 1.00000
  Nd1 Nd 0.45625 0.04375 0.27216 1.00000
  Nd2 Nd 0.95468 0.54532 0.27239 1.00000
  Nd3 Nd 0.04375 0.45625 0.72784 1.00000
  Nd4 Nd 0.54532 0.95468 0.72761 1.00000
  Ho1 Ho 0.59877 0.40174 0.79982 1.00000
  Ho2 Ho 0.09826 0.90123 0.79982 1.00000
  Ho3 Ho 0.89684 0.60316 0.86473 1.00000
  Ho4 Ho 0.44323 0.55676 0.92630 1.00000
  Ho5 Ho 0.00005 0.00126 0.33108 1.00000
  Ho6 Ho 0.05677 0.94324 0.07370 1.00000
  Ho7 Ho 0.66531 0.33266 0.55471 1.00000
  Ho8 Ho 0.49874 0.49995 0.33108 1.00000
  Ho9 Ho 0.39663 0.10337 0.86433 1.00000
  Ho10 Ho 0.60316 0.89684 0.13527 1.00000
  Ho11 Ho 0.17744 0.32255 0.57091 1.00000
  Ho12 Ho 0.83469 0.16734 0.44529 1.00000
  Ho13 Ho 0.00126 0.00005 0.66892 1.00000
  Ho14 Ho 0.32256 0.17745 0.42909 1.00000
  Ho15 Ho 0.10337 0.39663 0.13567 1.00000
  Ho16 Ho 0.81947 0.68053 0.42773 1.00000
  Ho17 Ho 0.68053 0.81947 0.57227 1.00000
  Ho18 Ho 0.90123 0.09826 0.20018 1.00000
  Ho19 Ho 0.16734 0.83469 0.55471 1.00000
  Ho20 Ho 0.49995 0.49874 0.66892 1.00000
  Ho21 Ho 0.94324 0.05677 0.92630 1.00000
  Ho22 Ho 0.40174 0.59877 0.20018 1.00000
  Ho23 Ho 0.33266 0.66531 0.44529 1.00000
  Ho24 Ho 0.55676 0.44323 0.07370 1.00000

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