Navigation

HEAS Data Platform · Materials Science Database

Tb3Pr7Dy2

Alexandria ALEX

Alex-ID: agm025173979 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr7Dy2
Alex-ID
agm025173979
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.43
ų
Cell a
17.6515
Å
Cell b
17.6515
Å
Cell c
6.3155
Å
α angle
86.54
°
β angle
93.46
°
γ angle
167.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr7Dy2
Tb
3.00 · 25.0%
Pr
7.00 · 58.3%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-56.4320
eV
Raw total energy
-56.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
15.4944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

PrDy5 Tb2Pr3Dy Pr

Computed at

2025-01-06 22:15:12

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: agm025173979).

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 agm025173979
data_agm025173979
_cell_length_a     17.65151
_cell_length_b     17.65151
_cell_length_c     6.31552
_cell_angle_alpha  86.54055
_cell_angle_beta   93.45945
_cell_angle_gamma  167.90864
_cell_volume       411.43035
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.16716 0.83284 0.38813 1.00000
  Tb3 Tb 0.83284 0.16716 0.61187 1.00000
  Pr1 Pr 0.24997 0.75003 0.74936 1.00000
  Pr2 Pr 0.75003 0.24997 0.25064 1.00000
  Pr3 Pr 0.58525 0.41475 0.19266 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Pr5 Pr 0.41475 0.58525 0.80734 1.00000
  Pr6 Pr 0.91539 0.08461 0.30664 1.00000
  Pr7 Pr 0.08461 0.91539 0.69336 1.00000
  Dy1 Dy 0.66733 0.33267 0.88754 1.00000
  Dy2 Dy 0.33267 0.66733 0.11246 1.00000
Get direct link