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Tb3Pm7Pr

Alexandria ALEX

Alex-ID: agm003583751 · Space group: P3m1 (#156)

Basic Information

Formula
Tb3Pm7Pr
Alex-ID
agm003583751
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
392.64
ų
Cell a
8.7093
Å
Cell b
7.2151
Å
Cell c
7.2151
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm7Pr
Tb
3.00 · 27.3%
Pm
7.00 · 63.6%
Pr
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
0.1862
eV/atom
Corrected total energy
-49.8869
eV
Raw total energy
-49.8869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_115_spg156

Decomposition

Pm2Pr Tb4Pm3Pr Pm

Computed at

2022-04-03 00:59:05.863499

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: agm003583751).

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 agm003583751
data_agm003583751
_cell_length_a     8.70928
_cell_length_b     7.21512
_cell_length_c     7.21512
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.64446
_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 0.78382 0.50032 0.49968 1.00000
  Tb2 Tb 0.78382 0.50032 0.00063 1.00000
  Tb3 Tb 0.78382 0.99937 0.49968 1.00000
  Pm1 Pm 0.11087 0.16715 0.83285 1.00000
  Pm2 Pm 0.11087 0.16715 0.33430 1.00000
  Pm3 Pm 0.12302 0.66667 0.33333 1.00000
  Pm4 Pm 0.45510 0.83264 0.16736 1.00000
  Pm5 Pm 0.45510 0.33472 0.16736 1.00000
  Pm6 Pm 0.45510 0.83264 0.66527 1.00000
  Pm7 Pm 0.11087 0.66570 0.83285 1.00000
  Pr1 Pr 0.44271 0.33333 0.66667 1.00000
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