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HEAS Data Platform · Materials Science Database

Tb8PrTm5

Alexandria ALEX

Alex-ID: agm006113232 · Space group: I-4 (#82)

Basic Information

Formula
Tb8PrTm5
Alex-ID
agm006113232
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
457.74
ų
Cell a
8.4211
Å
Cell b
8.4211
Å
Cell c
8.4211
Å
α angle
111.69
°
β angle
105.12
°
γ angle
111.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8PrTm5
Tb
8.00 · 57.1%
Pr
1.00 · 7.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2532
eV/atom
Formation energy
0.2482
eV/atom
Corrected total energy
-60.7256
eV
Raw total energy
-60.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7299
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

Tb5Tm4 Tb5Pr TbTm5

Computed at

2023-08-11 06:03:24.522653

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: agm006113232).

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 agm006113232
data_agm006113232
_cell_length_a     8.42112
_cell_length_b     8.42107
_cell_length_c     8.42112
_cell_angle_alpha  111.68825
_cell_angle_beta   105.12329
_cell_angle_gamma  111.68799
_cell_volume       457.74370
_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 0.16320 0.73881 0.08002 1.00000
  Tb2 Tb 0.91998 0.08318 0.65879 1.00000
  Tb3 Tb 0.72086 0.25343 0.32642 1.00000
  Tb4 Tb 0.67358 0.39444 0.92701 1.00000
  Tb5 Tb 0.53257 0.60556 0.27914 1.00000
  Tb6 Tb 0.57561 0.91682 0.83680 1.00000
  Tb7 Tb 0.34122 0.26119 0.42439 1.00000
  Tb8 Tb 0.07299 0.74657 0.46743 1.00000
  Pr1 Pr 0.25000 0.50000 0.75000 1.00000
  Tm1 Tm 0.04137 0.32069 0.13519 1.00000
  Tm2 Tm 0.86481 0.90618 0.18550 1.00000
  Tm3 Tm 0.81450 0.67931 0.72068 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.27932 0.09382 0.95863 1.00000
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