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Tb2Pm3Th2

Alexandria ALEX

Alex-ID: agm005553232 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm3Th2
Alex-ID
agm005553232
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.53
ų
Cell a
3.6169
Å
Cell b
11.9720
Å
Cell c
6.2106
Å
α angle
110.31
°
β angle
73.06
°
γ angle
81.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3Th2
Tb
2.00 · 28.6%
Pm
3.00 · 42.9%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0381
eV/atom
Corrected total energy
-38.0944
eV
Raw total energy
-38.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_507_spg12

Decomposition

Tb5Pm3 Tb2Th3 Pm

Computed at

2023-06-12 05:14:48.700596

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: agm005553232).

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 agm005553232
data_agm005553232
_cell_length_a     3.61689
_cell_length_b     11.97199
_cell_length_c     6.21056
_cell_angle_alpha  110.31487
_cell_angle_beta   73.05806
_cell_angle_gamma  81.32097
_cell_volume       231.53391
_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 0.29232 0.28190 0.13368 1.00000
  Tb2 Tb 0.70768 0.71810 0.86632 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.56608 0.57679 0.29156 1.00000
  Pm3 Pm 0.43392 0.42321 0.70844 1.00000
  Th1 Th 0.14483 0.13909 0.57179 1.00000
  Th2 Th 0.85517 0.86091 0.42821 1.00000
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