Navigation

HEAS Data Platform · Materials Science Database

Tb6PmDy5

Alexandria ALEX

Alex-ID: agm006119802 · Space group: Immm (#71)

Basic Information

Formula
Tb6PmDy5
Alex-ID
agm006119802
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.72
ų
Cell a
10.1666
Å
Cell b
10.1666
Å
Cell c
5.8155
Å
α angle
106.61
°
β angle
106.61
°
γ angle
124.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PmDy5
Dy
5.00 · 41.7%
Tb
6.00 · 50.0%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
0.1163
eV/atom
Corrected total energy
-54.1678
eV
Raw total energy
-54.1678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.6604
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Tb5Dy Tb2Pm3Dy TbDy5

Computed at

2023-09-03 10:48:28.018208

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: agm006119802).

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 agm006119802
data_agm006119802
_cell_length_a     10.16655
_cell_length_b     10.16655
_cell_length_c     5.81550
_cell_angle_alpha  106.61141
_cell_angle_beta   106.61144
_cell_angle_gamma  124.99322
_cell_volume       386.72106
_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
  Dy1 Dy 0.84576 0.15424 0.50000 1.00000
  Dy2 Dy 0.65349 0.34651 1.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.34651 0.65349 0.00000 1.00000
  Dy5 Dy 0.15424 0.84576 0.50000 1.00000
  Tb1 Tb 0.43081 0.06882 0.24982 1.00000
  Tb2 Tb 0.93118 0.56919 0.75018 1.00000
  Tb3 Tb 0.25013 0.25013 0.74985 1.00000
  Tb4 Tb 0.74987 0.74987 0.25015 1.00000
  Tb5 Tb 0.06882 0.43081 0.24982 1.00000
  Tb6 Tb 0.56919 0.93118 0.75018 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Get direct link