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Tb4PrTm6

Alexandria ALEX

Alex-ID: agm003663833 · Space group: I-42m (#121)

Basic Information

Formula
Tb4PrTm6
Alex-ID
agm003663833
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
380.31
ų
Cell a
7.7313
Å
Cell b
7.7313
Å
Cell c
8.3886
Å
α angle
117.44
°
β angle
117.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PrTm6
Tb
4.00 · 36.4%
Pr
1.00 · 9.1%
Tm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4702
eV/atom
Formation energy
0.4644
eV/atom
Corrected total energy
-45.0333
eV
Raw total energy
-45.0333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6630
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb5Pr3 Tb5Pr TbTm5

Computed at

2022-04-08 12:49:17.530609

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: agm003663833).

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 agm003663833
data_agm003663833
_cell_length_a     7.73134
_cell_length_b     7.73134
_cell_length_c     8.38863
_cell_angle_alpha  117.44022
_cell_angle_beta   117.44022
_cell_angle_gamma  90.00000
_cell_volume       380.31356
_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 0.09389 0.75832 0.85221 1.00000
  Tb2 Tb 0.90611 0.90611 0.14779 1.00000
  Tb3 Tb 0.75832 0.09389 0.85221 1.00000
  Tb4 Tb 0.24168 0.24168 0.14779 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.94253 0.42821 0.37074 1.00000
  Tm2 Tm 0.42821 0.94253 0.37074 1.00000
  Tm3 Tm 0.57179 0.57179 0.62926 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Tm5 Tm 0.05747 0.05747 0.62926 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
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