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Tb5Pr2Dy3

Alexandria ALEX

Alex-ID: agm005602750 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tb5Pr2Dy3
Alex-ID
agm005602750
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
668.17
ų
Cell a
9.4116
Å
Cell b
9.4458
Å
Cell c
11.1930
Å
α angle
124.96
°
β angle
124.89
°
γ angle
68.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr2Dy3
Tb
10.00 · 50.0%
Pr
4.00 · 20.0%
Dy
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
0.1943
eV/atom
Corrected total energy
-89.1957
eV
Raw total energy
-89.1957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
35.7112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb5Dy Tb2Pr3Dy TbDy5

Computed at

2023-06-25 04:55:27.188482

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: agm005602750).

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 agm005602750
data_agm005602750
_cell_length_a     9.41160
_cell_length_b     9.44585
_cell_length_c     11.19296
_cell_angle_alpha  124.96021
_cell_angle_beta   124.89171
_cell_angle_gamma  68.94370
_cell_volume       668.16769
_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 0.27861 0.52861 0.05722 1.00000
  Tb2 Tb 0.72139 0.47139 0.94278 1.00000
  Tb3 Tb 0.01873 0.76873 0.53747 1.00000
  Tb4 Tb 0.52481 0.27481 0.54962 1.00000
  Tb5 Tb 0.98127 0.23127 0.46253 1.00000
  Tb6 Tb 0.47519 0.72519 0.45038 1.00000
  Tb7 Tb 0.86650 0.61041 0.76186 1.00000
  Tb8 Tb 0.13350 0.38959 0.23814 1.00000
  Tb9 Tb 0.39536 0.15145 0.76186 1.00000
  Tb10 Tb 0.60464 0.84855 0.23814 1.00000
  Pr1 Pr 0.77927 0.01302 0.74554 1.00000
  Pr2 Pr 0.22073 0.98698 0.25446 1.00000
  Pr3 Pr 0.46626 0.73252 0.74554 1.00000
  Pr4 Pr 0.53374 0.26748 0.25446 1.00000
  Dy1 Dy 0.22775 0.97775 0.95550 1.00000
  Dy2 Dy 0.77225 0.02225 0.04450 1.00000
  Dy3 Dy 0.73190 0.46288 0.24227 1.00000
  Dy4 Dy 0.26810 0.53712 0.75773 1.00000
  Dy5 Dy 0.01037 0.77938 0.24227 1.00000
  Dy6 Dy 0.98963 0.22062 0.75773 1.00000
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