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Tb3Pr5Ho2

Alexandria ALEX

Alex-ID: agm005602845 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb3Pr5Ho2
Alex-ID
agm005602845
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
690.00
ų
Cell a
10.1243
Å
Cell b
10.1237
Å
Cell c
11.3554
Å
α angle
129.62
°
β angle
129.62
°
γ angle
64.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr5Ho2
Tb
6.00 · 30.0%
Pr
10.00 · 50.0%
Ho
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1780
eV/atom
Formation energy
0.1753
eV/atom
Corrected total energy
-90.4417
eV
Raw total energy
-90.4417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
33.7734
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

A2B3C5_281_spg15

Decomposition

Tb5Pr3 TbPrHo4 Pr

Computed at

2023-06-25 07:08:47.664309

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: agm005602845).

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 agm005602845
data_agm005602845
_cell_length_a     10.12427
_cell_length_b     10.12373
_cell_length_c     11.35540
_cell_angle_alpha  129.62086
_cell_angle_beta   129.62189
_cell_angle_gamma  64.49730
_cell_volume       689.99643
_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 0.22883 0.97883 0.95766 1.00000
  Tb2 Tb 0.77117 0.02117 0.04234 1.00000
  Tb3 Tb 0.72033 0.47185 0.24986 1.00000
  Tb4 Tb 0.27967 0.52815 0.75014 1.00000
  Tb5 Tb 0.02953 0.77802 0.24987 1.00000
  Tb6 Tb 0.97047 0.22198 0.75013 1.00000
  Pr1 Pr 0.27174 0.52174 0.04348 1.00000
  Pr2 Pr 0.72826 0.47826 0.95652 1.00000
  Pr3 Pr 0.02263 0.77263 0.54526 1.00000
  Pr4 Pr 0.51821 0.26822 0.53643 1.00000
  Pr5 Pr 0.97737 0.22737 0.45474 1.00000
  Pr6 Pr 0.48179 0.73178 0.46357 1.00000
  Pr7 Pr 0.88171 0.63408 0.75845 1.00000
  Pr8 Pr 0.11829 0.36592 0.24155 1.00000
  Pr9 Pr 0.37673 0.12436 0.75844 1.00000
  Pr10 Pr 0.62327 0.87564 0.24156 1.00000
  Ho1 Ho 0.78185 0.03372 0.75673 1.00000
  Ho2 Ho 0.21815 0.96628 0.24327 1.00000
  Ho3 Ho 0.47488 0.72301 0.75673 1.00000
  Ho4 Ho 0.52512 0.27699 0.24327 1.00000
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