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Tb(Pr2Tm3)2

Alexandria ALEX

Alex-ID: agm003663829 · Space group: I-42m (#121)

Basic Information

Formula
Tb(Pr2Tm3)2
Alex-ID
agm003663829
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
389.22
ų
Cell a
7.7159
Å
Cell b
7.7159
Å
Cell c
8.5153
Å
α angle
116.94
°
β angle
116.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr2Tm3)2
Tb
1.00 · 9.1%
Pr
4.00 · 36.4%
Tm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4806
eV/atom
Formation energy
0.4765
eV/atom
Corrected total energy
-45.3555
eV
Raw total energy
-45.3555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8712
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

TbTm15 Pr TbTm5

Computed at

2022-04-08 12:41:34.416679

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: agm003663829).

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 agm003663829
data_agm003663829
_cell_length_a     7.71585
_cell_length_b     7.71585
_cell_length_c     8.51529
_cell_angle_alpha  116.94009
_cell_angle_beta   116.94009
_cell_angle_gamma  90.00000
_cell_volume       389.22448
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.09958 0.74543 0.84501 1.00000
  Pr2 Pr 0.90042 0.90042 0.15499 1.00000
  Pr3 Pr 0.74543 0.09958 0.84501 1.00000
  Pr4 Pr 0.25457 0.25457 0.15499 1.00000
  Tm1 Tm 0.92463 0.43602 0.36065 1.00000
  Tm2 Tm 0.43602 0.92463 0.36065 1.00000
  Tm3 Tm 0.56398 0.56398 0.63935 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Tm5 Tm 0.07537 0.07537 0.63935 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
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