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Tb2Pr2Dy2Ho

Alexandria ALEX

Alex-ID: agm024346079 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr2Dy2Ho
Alex-ID
agm024346079
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.75
ų
Cell a
6.2206
Å
Cell b
6.2206
Å
Cell c
8.0357
Å
α angle
82.56
°
β angle
97.44
°
γ angle
131.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Dy2Ho
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Dy
2.00 · 28.6%
Ho
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-32.4579
eV
Raw total energy
-32.4579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Tb2DyHo6 Tb2Ho TbDy5 Tb2Pr3Dy

Computed at

2025-05-27 00:29:18

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: agm024346079).

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 agm024346079
data_agm024346079
_cell_length_a     6.22062
_cell_length_b     6.22062
_cell_length_c     8.03565
_cell_angle_alpha  82.55721
_cell_angle_beta   97.44279
_cell_angle_gamma  131.71779
_cell_volume       229.75177
_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 0.28494 0.71506 0.86081 1.00000
  Tb2 Tb 0.71506 0.28494 0.13919 1.00000
  Pr1 Pr 0.85712 0.14288 0.57396 1.00000
  Pr2 Pr 0.14288 0.85712 0.42604 1.00000
  Dy1 Dy 0.42938 0.57062 0.28223 1.00000
  Dy2 Dy 0.57062 0.42938 0.71777 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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