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Tb2PrDy2

Alexandria ALEX

Alex-ID: agm014248175 · Space group: Immm (#71)

Basic Information

Formula
Tb2PrDy2
Alex-ID
agm014248175
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.55
ų
Cell a
9.4851
Å
Cell b
9.4851
Å
Cell c
9.4851
Å
α angle
158.21
°
β angle
149.07
°
γ angle
38.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrDy2
Tb
2.00 · 40.0%
Pr
1.00 · 20.0%
Dy
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-23.1636
eV
Raw total energy
-23.1636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_419_spg12

Decomposition

Tb5Dy Tb2Pr3Dy TbDy5

Computed at

2025-04-16 04:00:45

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: agm014248175).

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 agm014248175
data_agm014248175
_cell_length_a     9.48510
_cell_length_b     9.48510
_cell_length_c     9.48510
_cell_angle_alpha  158.21164
_cell_angle_beta   149.07424
_cell_angle_gamma  38.15010
_cell_volume       162.55306
_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 0.20025 0.70025 0.50000 1.00000
  Tb2 Tb 0.79975 0.29975 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.60201 0.10201 0.50000 1.00000
  Dy2 Dy 0.39799 0.89799 0.50000 1.00000
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