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TbPrNd2Ho5

Alexandria ALEX

Alex-ID: agm005147907 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPrNd2Ho5
Alex-ID
agm005147907
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
592.14
ų
Cell a
8.7422
Å
Cell b
8.7422
Å
Cell c
9.9118
Å
α angle
116.17
°
β angle
116.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrNd2Ho5
Tb
2.00 · 11.1%
Pr
2.00 · 11.1%
Nd
4.00 · 22.2%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2666
eV/atom
Formation energy
0.2616
eV/atom
Corrected total energy
-78.9979
eV
Raw total energy
-78.9978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr(NdHo3)2 TbNdHo4 Pr2NdHo6 Tb2Nd3Ho

Computed at

2023-01-19 13:54:29.133981

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: agm005147907).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005147907
data_agm005147907
_cell_length_a     8.74223
_cell_length_b     8.74223
_cell_length_c     9.91176
_cell_angle_alpha  116.16788
_cell_angle_beta   116.16788
_cell_angle_gamma  90.00000
_cell_volume       592.14372
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.11690 0.38310 0.00000 1.00000
  Nd2 Nd 0.61690 0.11690 0.00000 1.00000
  Nd3 Nd 0.38310 0.88310 1.00000 1.00000
  Nd4 Nd 0.88310 0.61690 0.00000 1.00000
  Ho1 Ho 0.92755 0.42755 0.27492 1.00000
  Ho2 Ho 0.65263 0.15263 0.72508 1.00000
  Ho3 Ho 0.07245 0.57245 0.72508 1.00000
  Ho4 Ho 0.15263 0.07245 0.72508 1.00000
  Ho5 Ho 0.57245 0.65263 0.72508 1.00000
  Ho6 Ho 0.84737 0.92755 0.27492 1.00000
  Ho7 Ho 0.42755 0.34737 0.27492 1.00000
  Ho8 Ho 0.34737 0.84737 0.27492 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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