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Tb2Pr2DyTm2

Alexandria ALEX

Alex-ID: agm015936142 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pr2DyTm2
Alex-ID
agm015936142
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.43
ų
Cell a
3.5783
Å
Cell b
3.5783
Å
Cell c
17.9426
Å
α angle
84.26
°
β angle
95.74
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2DyTm2
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Dy
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-32.1768
eV
Raw total energy
-32.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Tb5Dy TbTm5 Tb2Pr3Dy DyTm5

Computed at

2025-06-26 17:39:25

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: agm015936142).

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 agm015936142
data_agm015936142
_cell_length_a     3.57830
_cell_length_b     3.57830
_cell_length_c     17.94256
_cell_angle_alpha  84.25814
_cell_angle_beta   95.74186
_cell_angle_gamma  89.97880
_cell_volume       227.42816
_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 0.63829 0.36171 0.77633 1.00000
  Tb2 Tb 0.36171 0.63829 0.22367 1.00000
  Pr1 Pr 0.78826 0.21174 0.07686 1.00000
  Pr2 Pr 0.21174 0.78826 0.92314 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.93088 0.06912 0.36238 1.00000
  Tm2 Tm 0.06912 0.93088 0.63762 1.00000
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