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Tb6PmDy4

Alexandria ALEX

Alex-ID: agm003663973 · Space group: I-42m (#121)

Basic Information

Formula
Tb6PmDy4
Alex-ID
agm003663973
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
379.35
ų
Cell a
7.5905
Å
Cell b
7.5905
Å
Cell c
8.4946
Å
α angle
116.54
°
β angle
116.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PmDy4
Tb
6.00 · 54.5%
Pm
1.00 · 9.1%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4306
eV/atom
Formation energy
0.4244
eV/atom
Corrected total energy
-46.2909
eV
Raw total energy
-46.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb5Dy Tb2Pm3Dy TbDy5

Computed at

2022-04-08 12:29:38.340292

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: agm003663973).

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 agm003663973
data_agm003663973
_cell_length_a     7.59053
_cell_length_b     7.59053
_cell_length_c     8.49461
_cell_angle_alpha  116.53759
_cell_angle_beta   116.53759
_cell_angle_gamma  90.00000
_cell_volume       379.35056
_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 0.92564 0.44748 0.37312 1.00000
  Tb2 Tb 0.44748 0.92564 0.37312 1.00000
  Tb3 Tb 0.55252 0.55252 0.62688 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Tb5 Tb 0.07436 0.07436 0.62688 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.08756 0.75676 0.84432 1.00000
  Dy2 Dy 0.91244 0.91244 0.15568 1.00000
  Dy3 Dy 0.75676 0.08756 0.84432 1.00000
  Dy4 Dy 0.24324 0.24324 0.15568 1.00000
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