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Tb3PrDyY

Alexandria ALEX

Alex-ID: agm005024596 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb3PrDyY
Alex-ID
agm005024596
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
392.56
ų
Cell a
3.6196
Å
Cell b
9.6089
Å
Cell c
12.0362
Å
α angle
110.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrDyY
Tb
6.00 · 50.0%
Pr
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-59.4690
eV
Raw total energy
-59.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
16.4557
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD3_403_spg11

Decomposition

TbPrY4 TbDy5 Tb5Dy Tb2Pr3Dy

Computed at

2022-07-07 19:46:49.107497

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: agm005024596).

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 agm005024596
data_agm005024596
_cell_length_a     3.61960
_cell_length_b     9.60885
_cell_length_c     12.03616
_cell_angle_alpha  110.32349
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.55940
_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 0.25000 0.56673 0.40236 1.00000
  Tb2 Tb 0.75000 0.93036 0.09535 1.00000
  Tb3 Tb 0.75000 0.31918 0.15214 1.00000
  Tb4 Tb 0.75000 0.43327 0.59764 1.00000
  Tb5 Tb 0.25000 0.68082 0.84786 1.00000
  Tb6 Tb 0.25000 0.06964 0.90465 1.00000
  Pr1 Pr 0.25000 0.12780 0.62783 1.00000
  Pr2 Pr 0.75000 0.87220 0.37217 1.00000
  Dy1 Dy 0.25000 0.62285 0.12231 1.00000
  Dy2 Dy 0.75000 0.37715 0.87769 1.00000
  Y1 Y 0.75000 0.81727 0.65499 1.00000
  Y2 Y 0.25000 0.18273 0.34501 1.00000
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