Navigation

HEAS Data Platform · Materials Science Database

Tb2PrDy4

Alexandria ALEX

Alex-ID: agm003442017 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb2PrDy4
Alex-ID
agm003442017
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
452.14
ų
Cell a
6.0957
Å
Cell b
6.5991
Å
Cell c
11.7136
Å
α angle
90.00
°
β angle
106.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrDy4
Tb
4.00 · 28.6%
Pr
2.00 · 14.3%
Dy
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
0.1256
eV/atom
Corrected total energy
-63.1683
eV
Raw total energy
-63.1683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
23.1419
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Tb5Dy Tb2Pr3Dy TbDy5

Computed at

2022-02-18 22:28:47.876228

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: agm003442017).

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 agm003442017
data_agm003442017
_cell_length_a     6.09574
_cell_length_b     6.59908
_cell_length_c     11.71361
_cell_angle_alpha  90.00000
_cell_angle_beta   106.35105
_cell_angle_gamma  90.00000
_cell_volume       452.13786
_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 0.61020 0.75000 0.00823 1.00000
  Tb2 Tb 0.38980 0.25000 0.99177 1.00000
  Tb3 Tb 0.29344 0.25000 0.44975 1.00000
  Tb4 Tb 0.70656 0.75000 0.55025 1.00000
  Pr1 Pr 0.17707 0.75000 0.13767 1.00000
  Pr2 Pr 0.82293 0.25000 0.86233 1.00000
  Dy1 Dy 0.63742 0.49132 0.28955 1.00000
  Dy2 Dy 0.98216 0.75000 0.83572 1.00000
  Dy3 Dy 0.01784 0.25000 0.16428 1.00000
  Dy4 Dy 0.63742 0.00868 0.28955 1.00000
  Dy5 Dy 0.85866 0.25000 0.57619 1.00000
  Dy6 Dy 0.36258 0.99132 0.71045 1.00000
  Dy7 Dy 0.36258 0.50868 0.71045 1.00000
  Dy8 Dy 0.14134 0.75000 0.42381 1.00000
Get direct link