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Tb3(Pr2Tm)2

Alexandria ALEX

Alex-ID: agm003333647 · Space group: Cccm (#66)

Basic Information

Formula
Tb3(Pr2Tm)2
Alex-ID
agm003333647
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
599.45
ų
Cell a
7.1037
Å
Cell b
9.8877
Å
Cell c
9.8877
Å
α angle
59.67
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Pr2Tm)2
Tb
6.00 · 33.3%
Pr
8.00 · 44.4%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
0.0591
eV/atom
Corrected total energy
-82.8875
eV
Raw total energy
-82.8875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Tb5Pr3 Pr TbTm5

Computed at

2022-01-30 01:57:12.194123

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: agm003333647).

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 agm003333647
data_agm003333647
_cell_length_a     7.10373
_cell_length_b     9.88773
_cell_length_c     9.88773
_cell_angle_alpha  59.66911
_cell_angle_beta   90.01091
_cell_angle_gamma  90.01090
_cell_volume       599.45027
_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 0.75002 0.17237 0.17232 1.00000
  Tb2 Tb 0.74997 0.82767 0.82763 1.00000
  Tb3 Tb 0.24998 0.82763 0.82768 1.00000
  Tb4 Tb 0.25003 0.17233 0.17237 1.00000
  Tb5 Tb 0.25000 0.50005 0.49995 1.00000
  Tb6 Tb 0.75000 0.49995 0.50005 1.00000
  Pr1 Pr 0.50004 0.84543 0.17588 1.00000
  Pr2 Pr 0.99996 0.82411 0.15456 1.00000
  Pr3 Pr 0.49996 0.15457 0.82412 1.00000
  Pr4 Pr 0.00004 0.17589 0.84544 1.00000
  Pr5 Pr 0.00006 0.15749 0.51853 1.00000
  Pr6 Pr 0.49994 0.48147 0.84251 1.00000
  Pr7 Pr 0.99994 0.84251 0.48147 1.00000
  Pr8 Pr 0.50006 0.51853 0.15749 1.00000
  Tm1 Tm 0.50007 0.17445 0.48277 1.00000
  Tm2 Tm 0.99993 0.51723 0.82555 1.00000
  Tm3 Tm 0.49993 0.82555 0.51723 1.00000
  Tm4 Tm 0.00007 0.48277 0.17445 1.00000
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