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HEAS Data Platform · Materials Science Database

Tb3PmDy5

Alexandria ALEX

Alex-ID: agm003565313 · Space group: C2/m (#12)

Basic Information

Formula
Tb3PmDy5
Alex-ID
agm003565313
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
623.49
ų
Cell a
9.2920
Å
Cell b
9.2920
Å
Cell c
12.7516
Å
α angle
51.81
°
β angle
51.81
°
γ angle
51.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmDy5
Tb
6.00 · 33.3%
Pm
2.00 · 11.1%
Dy
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4194
eV/atom
Formation energy
0.4129
eV/atom
Corrected total energy
-75.9004
eV
Raw total energy
-75.9004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
26.5229
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_226_spg12

Decomposition

Tb5Dy Tb2Pm3Dy TbDy5

Computed at

2022-03-25 04:22:26.193586

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: agm003565313).

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 agm003565313
data_agm003565313
_cell_length_a     9.29200
_cell_length_b     9.29200
_cell_length_c     12.75163
_cell_angle_alpha  51.81407
_cell_angle_beta   51.81407
_cell_angle_gamma  51.01098
_cell_volume       623.48567
_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 0.69472 0.69472 0.68730 1.00000
  Tb2 Tb 0.83497 0.83497 0.34220 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Tb5 Tb 0.30528 0.30528 0.31270 1.00000
  Tb6 Tb 0.16503 0.16503 0.65780 1.00000
  Pm1 Pm 0.89218 0.89218 0.87169 1.00000
  Pm2 Pm 0.10782 0.10782 0.12831 1.00000
  Dy1 Dy 0.92012 0.51105 0.22029 1.00000
  Dy2 Dy 0.31944 0.68056 0.00000 1.00000
  Dy3 Dy 0.63041 0.63041 0.06964 1.00000
  Dy4 Dy 0.44240 0.44240 0.43291 1.00000
  Dy5 Dy 0.55760 0.55760 0.56709 1.00000
  Dy6 Dy 0.36959 0.36959 0.93036 1.00000
  Dy7 Dy 0.51105 0.92012 0.22029 1.00000
  Dy8 Dy 0.68056 0.31944 0.00000 1.00000
  Dy9 Dy 0.07988 0.48895 0.77971 1.00000
  Dy10 Dy 0.48895 0.07988 0.77971 1.00000
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