Navigation

HEAS Data Platform · Materials Science Database

TbPr2SmDy4

Alexandria ALEX

Alex-ID: agm004867005 · Space group: P4/mmm (#123)

Basic Information

Formula
TbPr2SmDy4
Alex-ID
agm004867005
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
263.20
ų
Cell a
5.1158
Å
Cell b
5.0893
Å
Cell c
11.3186
Å
α angle
63.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2SmDy4
Tb
1.00 · 12.5%
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
Dy
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-37.1688
eV
Raw total energy
-37.1687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
10.9604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb2Pr3Dy PrDy5 Tb(SmDy3)2 Pr

Computed at

2023-01-28 09:20:08.061483

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: agm004867005).

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 agm004867005
data_agm004867005
_cell_length_a     5.11580
_cell_length_b     5.08935
_cell_length_c     11.31861
_cell_angle_alpha  63.27012
_cell_angle_beta   89.99977
_cell_angle_gamma  89.99980
_cell_volume       263.20090
_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 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.75147 0.74877 1.00000
  Dy2 Dy 1.00000 0.24853 0.25123 1.00000
  Dy3 Dy 0.50000 0.74934 0.25078 1.00000
  Dy4 Dy 0.50000 0.25066 0.74922 1.00000
Get direct link