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TbPr2SmHo5

Alexandria ALEX

Alex-ID: agm005166332 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPr2SmHo5
Alex-ID
agm005166332
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
589.95
ų
Cell a
8.6768
Å
Cell b
8.6768
Å
Cell c
9.9522
Å
α angle
115.84
°
β angle
115.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2SmHo5
Tb
2.00 · 11.1%
Pr
4.00 · 22.2%
Sm
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2697
eV/atom
Formation energy
0.2654
eV/atom
Corrected total energy
-78.8550
eV
Raw total energy
-78.8550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9621
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

TbPrHo4 PrSmHo4 Tb4Pr3Sm Pr

Computed at

2023-01-17 22:00:03.290688

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: agm005166332).

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 agm005166332
data_agm005166332
_cell_length_a     8.67676
_cell_length_b     8.67676
_cell_length_c     9.95222
_cell_angle_alpha  115.84392
_cell_angle_beta   115.84392
_cell_angle_gamma  90.00000
_cell_volume       589.94560
_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 0.11810 0.38190 0.00000 1.00000
  Pr2 Pr 0.61810 0.11810 0.00000 1.00000
  Pr3 Pr 0.38190 0.88190 1.00000 1.00000
  Pr4 Pr 0.88190 0.61810 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.92817 0.42817 0.27962 1.00000
  Ho2 Ho 0.64855 0.14855 0.72038 1.00000
  Ho3 Ho 0.07183 0.57183 0.72038 1.00000
  Ho4 Ho 0.14855 0.07183 0.72038 1.00000
  Ho5 Ho 0.57183 0.64855 0.72038 1.00000
  Ho6 Ho 0.85145 0.92817 0.27962 1.00000
  Ho7 Ho 0.42817 0.35145 0.27962 1.00000
  Ho8 Ho 0.35145 0.85145 0.27962 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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