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Tb6PrDyY2

Alexandria ALEX

Alex-ID: agm004978643 · Space group: C2/c (#15)

Basic Information

Formula
Tb6PrDyY2
Alex-ID
agm004978643
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
658.80
ų
Cell a
9.5899
Å
Cell b
8.8272
Å
Cell c
8.8272
Å
α angle
117.28
°
β angle
93.78
°
γ angle
93.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PrDyY2
Tb
12.00 · 60.0%
Pr
2.00 · 10.0%
Dy
2.00 · 10.0%
Y
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
0.1281
eV/atom
Corrected total energy
-97.6529
eV
Raw total energy
-97.6529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
30.3852
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Tb5Y TbPrY4 Tb5Dy Tb2Pr3Dy

Computed at

2022-08-05 22:04:18.580905

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: agm004978643).

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 agm004978643
data_agm004978643
_cell_length_a     9.58991
_cell_length_b     8.82724
_cell_length_c     8.82724
_cell_angle_alpha  117.27781
_cell_angle_beta   93.77854
_cell_angle_gamma  93.77854
_cell_volume       658.80405
_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 0.05665 0.11703 0.75451 1.00000
  Tb2 Tb 0.44335 0.24549 0.88297 1.00000
  Tb3 Tb 0.94335 0.88297 0.24549 1.00000
  Tb4 Tb 0.55665 0.75451 0.11703 1.00000
  Tb5 Tb 0.31698 0.97711 0.42972 1.00000
  Tb6 Tb 0.18302 0.57028 0.02289 1.00000
  Tb7 Tb 0.68302 0.02289 0.57028 1.00000
  Tb8 Tb 0.81698 0.42972 0.97711 1.00000
  Tb9 Tb 0.11938 0.70695 0.48921 1.00000
  Tb10 Tb 0.38062 0.51079 0.29305 1.00000
  Tb11 Tb 0.88062 0.29305 0.51079 1.00000
  Tb12 Tb 0.61938 0.48921 0.70695 1.00000
  Pr1 Pr 0.25000 0.40650 0.59350 1.00000
  Pr2 Pr 0.75000 0.59350 0.40650 1.00000
  Dy1 Dy 0.25000 0.97164 0.02836 1.00000
  Dy2 Dy 0.75000 0.02836 0.97164 1.00000
  Y1 Y 0.45423 0.80500 0.70486 1.00000
  Y2 Y 0.04577 0.29514 0.19500 1.00000
  Y3 Y 0.54577 0.19500 0.29514 1.00000
  Y4 Y 0.95423 0.70486 0.80500 1.00000
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