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Tb2Pm5Th2

Alexandria ALEX

Alex-ID: agm005565733 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm5Th2
Alex-ID
agm005565733
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.32
ų
Cell a
3.5079
Å
Cell b
8.2688
Å
Cell c
12.9182
Å
α angle
115.86
°
β angle
97.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Th2
Tb
2.00 · 22.2%
Pm
5.00 · 55.6%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
0.2851
eV/atom
Corrected total energy
-45.2963
eV
Raw total energy
-45.2963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_592_spg12

Decomposition

Tb5Pm3 Tb2Th3 Pm

Computed at

2023-06-03 05:10:39.284096

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: agm005565733).

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 agm005565733
data_agm005565733
_cell_length_a     3.50794
_cell_length_b     8.26876
_cell_length_c     12.91821
_cell_angle_alpha  115.86143
_cell_angle_beta   97.80338
_cell_angle_gamma  90.00006
_cell_volume       333.32278
_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 0.84297 0.87497 0.68594 1.00000
  Tb2 Tb 0.15703 0.12503 0.31406 1.00000
  Pm1 Pm 0.69643 0.82434 0.39286 1.00000
  Pm2 Pm 0.30357 0.17566 0.60714 1.00000
  Pm3 Pm 0.90896 0.55913 0.81792 1.00000
  Pm4 Pm 0.09104 0.44087 0.18208 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.55101 0.73094 0.10202 1.00000
  Th2 Th 0.44899 0.26906 0.89798 1.00000
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