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Tb5(PmDy)2

Alexandria ALEX

Alex-ID: agm008770141 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(PmDy)2
Alex-ID
agm008770141
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.67
ų
Cell a
6.9091
Å
Cell b
6.9091
Å
Cell c
9.6500
Å
α angle
58.73
°
β angle
58.73
°
γ angle
50.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PmDy)2
Tb
5.00 · 55.6%
Pm
2.00 · 22.2%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
0.1243
eV/atom
Corrected total energy
-40.7518
eV
Raw total energy
-40.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_508_spg12

Decomposition

Tb5Dy Tb2Pm3Dy TbDy5

Computed at

2024-04-23 17:22:23.466516

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: agm008770141).

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 agm008770141
data_agm008770141
_cell_length_a     6.90907
_cell_length_b     6.90907
_cell_length_c     9.65001
_cell_angle_alpha  58.72613
_cell_angle_beta   58.72613
_cell_angle_gamma  50.94945
_cell_volume       292.67095
_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 0.66583 0.66583 0.32991 1.00000
  Tb2 Tb 0.55031 0.55031 0.78272 1.00000
  Tb3 Tb 0.44969 0.44969 0.21728 1.00000
  Tb4 Tb 0.33417 0.33417 0.67009 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.11629 0.11629 0.55201 1.00000
  Pm2 Pm 0.88371 0.88371 0.44799 1.00000
  Dy1 Dy 0.22115 0.22115 0.11402 1.00000
  Dy2 Dy 0.77885 0.77885 0.88598 1.00000
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