Navigation

HEAS Data Platform · Materials Science Database

Tb3(PrDy)4

Alexandria ALEX

Alex-ID: agm005704730 · Space group: Immm (#71)

Basic Information

Formula
Tb3(PrDy)4
Alex-ID
agm005704730
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.85
ų
Cell a
3.6149
Å
Cell b
5.0931
Å
Cell c
20.1182
Å
α angle
97.26
°
β angle
95.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PrDy)4
Tb
3.00 · 27.3%
Pr
4.00 · 36.4%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-51.2538
eV
Raw total energy
-51.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

PrDy5 Tb2Pr3Dy TbDy5

Computed at

2023-07-02 01:49:21.696674

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: agm005704730).

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 agm005704730
data_agm005704730
_cell_length_a     3.61486
_cell_length_b     5.09312
_cell_length_c     20.11816
_cell_angle_alpha  97.25938
_cell_angle_beta   95.26561
_cell_angle_gamma  89.99759
_cell_volume       365.84925
_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 0.63559 0.63552 0.27235 1.00000
  Tb2 Tb 0.36437 0.36450 0.72765 1.00000
  Tb3 Tb 0.00002 0.00002 0.00001 1.00000
  Pr1 Pr 0.54615 0.54488 0.09192 1.00000
  Pr2 Pr 0.45388 0.45514 0.90808 1.00000
  Pr3 Pr 0.81846 0.81762 0.63564 1.00000
  Pr4 Pr 0.18147 0.18241 0.36436 1.00000
  Dy1 Dy 0.09271 0.09018 0.18338 1.00000
  Dy2 Dy 0.27179 0.27217 0.54453 1.00000
  Dy3 Dy 0.72810 0.72786 0.45547 1.00000
  Dy4 Dy 0.90731 0.90985 0.81663 1.00000
Get direct link