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Tb4PrDy2

Alexandria ALEX

Alex-ID: agm003442016 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb4PrDy2
Alex-ID
agm003442016
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
453.97
ų
Cell a
6.1336
Å
Cell b
6.5911
Å
Cell c
11.7118
Å
α angle
90.00
°
β angle
106.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PrDy2
Tb
8.00 · 57.1%
Pr
2.00 · 14.3%
Dy
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
0.1258
eV/atom
Corrected total energy
-63.2803
eV
Raw total energy
-63.2803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
23.3635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Tb5Dy Tb2Pr3Dy TbDy5

Computed at

2022-02-18 22:32:09.987107

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: agm003442016).

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 agm003442016
data_agm003442016
_cell_length_a     6.13362
_cell_length_b     6.59113
_cell_length_c     11.71177
_cell_angle_alpha  90.00000
_cell_angle_beta   106.50234
_cell_angle_gamma  90.00000
_cell_volume       453.97432
_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 0.63989 0.49157 0.28869 1.00000
  Tb2 Tb 0.98645 0.75000 0.83751 1.00000
  Tb3 Tb 0.01355 0.25000 0.16249 1.00000
  Tb4 Tb 0.63989 0.00843 0.28869 1.00000
  Tb5 Tb 0.86054 0.25000 0.57353 1.00000
  Tb6 Tb 0.36011 0.99157 0.71131 1.00000
  Tb7 Tb 0.36011 0.50843 0.71131 1.00000
  Tb8 Tb 0.13946 0.75000 0.42647 1.00000
  Pr1 Pr 0.17722 0.75000 0.13982 1.00000
  Pr2 Pr 0.82278 0.25000 0.86018 1.00000
  Dy1 Dy 0.60882 0.75000 0.00570 1.00000
  Dy2 Dy 0.39118 0.25000 0.99430 1.00000
  Dy3 Dy 0.29701 0.25000 0.44879 1.00000
  Dy4 Dy 0.70299 0.75000 0.55121 1.00000
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