Navigation

HEAS Data Platform · Materials Science Database

Tb3(Pm2Dy)2

Alexandria ALEX

Alex-ID: agm003333810 · Space group: Cccm (#66)

Basic Information

Formula
Tb3(Pm2Dy)2
Alex-ID
agm003333810
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
590.98
ų
Cell a
7.0693
Å
Cell b
12.1005
Å
Cell c
12.1005
Å
α angle
47.99
°
β angle
54.22
°
γ angle
54.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Pm2Dy)2
Tb
6.00 · 33.3%
Pm
8.00 · 44.4%
Dy
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0557
eV/atom
Corrected total energy
-83.2105
eV
Raw total energy
-83.2105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
26.7965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Tb5Dy Tb2Pm3Dy TbDy5

Computed at

2022-01-30 01:09:15.524456

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: agm003333810).

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 agm003333810
data_agm003333810
_cell_length_a     7.06932
_cell_length_b     12.10054
_cell_length_c     12.10053
_cell_angle_alpha  47.99222
_cell_angle_beta   54.21802
_cell_angle_gamma  54.21802
_cell_volume       590.97920
_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 0.90973 0.17001 0.17026 1.00000
  Tb2 Tb 0.59027 0.82974 0.82999 1.00000
  Tb3 Tb 0.09027 0.82999 0.82974 1.00000
  Tb4 Tb 0.40973 0.17026 0.17001 1.00000
  Tb5 Tb 0.25000 0.50022 0.49978 1.00000
  Tb6 Tb 0.75000 0.49978 0.50022 1.00000
  Pm1 Pm 0.47476 0.84734 0.17818 1.00000
  Pm2 Pm 0.02524 0.82182 0.15266 1.00000
  Pm3 Pm 0.52524 0.15266 0.82182 1.00000
  Pm4 Pm 0.97476 0.17818 0.84734 1.00000
  Pm5 Pm 0.84373 0.17599 0.48007 1.00000
  Pm6 Pm 0.65627 0.51993 0.82401 1.00000
  Pm7 Pm 0.15627 0.82401 0.51993 1.00000
  Pm8 Pm 0.34373 0.48007 0.17599 1.00000
  Dy1 Dy 0.32248 0.15619 0.52141 1.00000
  Dy2 Dy 0.17752 0.47859 0.84381 1.00000
  Dy3 Dy 0.67752 0.84381 0.47859 1.00000
  Dy4 Dy 0.82248 0.52141 0.15619 1.00000
Get direct link