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Tb2Pm5Th2

Alexandria ALEX

Alex-ID: agm008749079 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pm5Th2
Alex-ID
agm008749079
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.23
ų
Cell a
6.2771
Å
Cell b
6.2568
Å
Cell c
8.0549
Å
α angle
82.87
°
β angle
75.06
°
γ angle
80.34
°

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
0.0469
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-47.4858
eV
Raw total energy
-47.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_495_spg2

Decomposition

Tb5Pm3 Tb2Th3 Pm

Computed at

2024-05-10 12:07:30.713737

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: agm008749079).

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 agm008749079
data_agm008749079
_cell_length_a     6.27710
_cell_length_b     6.25678
_cell_length_c     8.05486
_cell_angle_alpha  82.87301
_cell_angle_beta   75.05715
_cell_angle_gamma  80.33979
_cell_volume       300.23225
_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 0.10770 0.22853 0.55305 1.00000
  Tb2 Tb 0.89230 0.77147 0.44695 1.00000
  Pm1 Pm 0.66944 0.33916 0.32516 1.00000
  Pm2 Pm 0.55745 0.11247 0.78230 1.00000
  Pm3 Pm 0.44255 0.88753 0.21770 1.00000
  Pm4 Pm 0.33056 0.66084 0.67484 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.22118 0.44857 0.10902 1.00000
  Th2 Th 0.77882 0.55143 0.89098 1.00000
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