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HEAS Data Platform · Materials Science Database

Tb5Pm8Pr

Alexandria ALEX

Alex-ID: agm006113359 · Space group: I-4 (#82)

Basic Information

Formula
Tb5Pm8Pr
Alex-ID
agm006113359
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
483.66
ų
Cell a
8.5756
Å
Cell b
8.5756
Å
Cell c
8.5756
Å
α angle
111.54
°
β angle
105.40
°
γ angle
111.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm8Pr
Tb
5.00 · 35.7%
Pm
8.00 · 57.1%
Pr
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2406
eV/atom
Formation energy
0.2358
eV/atom
Corrected total energy
-62.6492
eV
Raw total energy
-62.6492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Tb5Pm3 Tb4Pm3Pr Pm

Computed at

2023-08-11 06:03:34.722513

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: agm006113359).

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 agm006113359
data_agm006113359
_cell_length_a     8.57561
_cell_length_b     8.57558
_cell_length_c     8.57561
_cell_angle_alpha  111.54305
_cell_angle_beta   105.40277
_cell_angle_gamma  111.54300
_cell_volume       483.66026
_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 0.03711 0.31572 0.13399 1.00000
  Tb2 Tb 0.86601 0.90312 0.18173 1.00000
  Tb3 Tb 0.81827 0.68428 0.72139 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.27861 0.09688 0.96289 1.00000
  Pm1 Pm 0.16699 0.73561 0.07499 1.00000
  Pm2 Pm 0.92501 0.09200 0.66062 1.00000
  Pm3 Pm 0.72234 0.25396 0.32715 1.00000
  Pm4 Pm 0.67285 0.39520 0.92681 1.00000
  Pm5 Pm 0.53161 0.60480 0.27766 1.00000
  Pm6 Pm 0.56862 0.90800 0.83301 1.00000
  Pm7 Pm 0.33938 0.26439 0.43138 1.00000
  Pm8 Pm 0.07319 0.74604 0.46839 1.00000
  Pr1 Pr 0.25000 0.50000 0.75000 1.00000
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