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Tb5Pm3Dy2

Alexandria ALEX

Alex-ID: agm005604166 · Space group: C2/c (#15)

Basic Information

Formula
Tb5Pm3Dy2
Alex-ID
agm005604166
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
668.01
ų
Cell a
9.5118
Å
Cell b
9.4803
Å
Cell c
11.1529
Å
α angle
125.35
°
β angle
125.42
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm3Dy2
Tb
10.00 · 50.0%
Pm
6.00 · 30.0%
Dy
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.1944
eV/atom
Corrected total energy
-89.3531
eV
Raw total energy
-89.3531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
37.0757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb5Dy Tb2Pm3Dy TbDy5

Computed at

2023-06-25 02:27:33.138850

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: agm005604166).

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 agm005604166
data_agm005604166
_cell_length_a     9.51183
_cell_length_b     9.48031
_cell_length_c     11.15294
_cell_angle_alpha  125.35342
_cell_angle_beta   125.41694
_cell_angle_gamma  68.88658
_cell_volume       668.00836
_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 0.27277 0.52277 0.04553 1.00000
  Tb2 Tb 0.72723 0.47723 0.95447 1.00000
  Tb3 Tb 0.02459 0.77459 0.54918 1.00000
  Tb4 Tb 0.52996 0.27996 0.55993 1.00000
  Tb5 Tb 0.97541 0.22541 0.45082 1.00000
  Tb6 Tb 0.47004 0.72004 0.44007 1.00000
  Tb7 Tb 0.85043 0.60240 0.73168 1.00000
  Tb8 Tb 0.14957 0.39760 0.26832 1.00000
  Tb9 Tb 0.38125 0.12928 0.73168 1.00000
  Tb10 Tb 0.61875 0.87072 0.26832 1.00000
  Pm1 Pm 0.23310 0.98310 0.96619 1.00000
  Pm2 Pm 0.76690 0.01690 0.03381 1.00000
  Pm3 Pm 0.73280 0.47051 0.25005 1.00000
  Pm4 Pm 0.26720 0.52949 0.74995 1.00000
  Pm5 Pm 0.01725 0.77954 0.25005 1.00000
  Pm6 Pm 0.98275 0.22046 0.74995 1.00000
  Dy1 Dy 0.77356 0.01025 0.73738 1.00000
  Dy2 Dy 0.22644 0.98975 0.26262 1.00000
  Dy3 Dy 0.46382 0.72713 0.73738 1.00000
  Dy4 Dy 0.53618 0.27287 0.26262 1.00000
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