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TbPrDy2Ho5

Alexandria ALEX

Alex-ID: agm005148231 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPrDy2Ho5
Alex-ID
agm005148231
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
584.58
ų
Cell a
8.9405
Å
Cell b
8.9405
Å
Cell c
9.6671
Å
α angle
117.54
°
β angle
117.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrDy2Ho5
Tb
2.00 · 11.1%
Pr
2.00 · 11.1%
Dy
4.00 · 22.2%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2927
eV/atom
Formation energy
0.2878
eV/atom
Corrected total energy
-77.8514
eV
Raw total energy
-77.8514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9746
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Tb2DyHo6 Dy2Ho7 TbDy5 Tb2Pr3Dy

Computed at

2023-01-19 13:54:32.325930

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: agm005148231).

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 agm005148231
data_agm005148231
_cell_length_a     8.94048
_cell_length_b     8.94048
_cell_length_c     9.66713
_cell_angle_alpha  117.54316
_cell_angle_beta   117.54316
_cell_angle_gamma  90.00000
_cell_volume       584.58369
_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
  Dy1 Dy 0.11253 0.38747 0.00000 1.00000
  Dy2 Dy 0.61253 0.11253 0.00000 1.00000
  Dy3 Dy 0.38747 0.88747 1.00000 1.00000
  Dy4 Dy 0.88747 0.61253 0.00000 1.00000
  Ho1 Ho 0.92673 0.42673 0.26324 1.00000
  Ho2 Ho 0.66350 0.16350 0.73676 1.00000
  Ho3 Ho 0.07327 0.57327 0.73676 1.00000
  Ho4 Ho 0.16350 0.07327 0.73676 1.00000
  Ho5 Ho 0.57327 0.66350 0.73676 1.00000
  Ho6 Ho 0.83650 0.92673 0.26324 1.00000
  Ho7 Ho 0.42673 0.33650 0.26324 1.00000
  Ho8 Ho 0.33650 0.83650 0.26324 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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