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Tb3PmSmTh

Alexandria ALEX

Alex-ID: agm005028064 · Space group: C2/m (#12)

Basic Information

Formula
Tb3PmSmTh
Alex-ID
agm005028064
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.96
ų
Cell a
5.6404
Å
Cell b
10.3913
Å
Cell c
7.0196
Å
α angle
89.41
°
β angle
90.00
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmSmTh
Tb
6.00 · 50.0%
Pm
2.00 · 16.7%
Sm
2.00 · 16.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
0.2144
eV/atom
Corrected total energy
-59.0137
eV
Raw total energy
-59.0137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
17.2018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_468_spg12

Decomposition

Tb2Sm Tb2Th3 Tb4Pm3Sm Sm

Computed at

2022-07-07 05:18:56.576739

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: agm005028064).

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 agm005028064
data_agm005028064
_cell_length_a     5.64035
_cell_length_b     10.39130
_cell_length_c     7.01960
_cell_angle_alpha  89.41093
_cell_angle_beta   90.00000
_cell_angle_gamma  105.74747
_cell_volume       395.95828
_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 0.84212 0.68423 0.25264 1.00000
  Tb2 Tb 0.77912 0.55824 0.75343 1.00000
  Tb3 Tb 0.47767 0.95534 0.25068 1.00000
  Tb4 Tb 0.22088 0.44176 0.24657 1.00000
  Tb5 Tb 0.52233 0.04466 0.74932 1.00000
  Tb6 Tb 0.15788 0.31577 0.74736 1.00000
  Pm1 Pm 0.35406 0.70812 0.95924 1.00000
  Pm2 Pm 0.64594 0.29188 0.04076 1.00000
  Sm1 Sm 0.64817 0.29635 0.46576 1.00000
  Sm2 Sm 0.35183 0.70365 0.53424 1.00000
  Th1 Th 0.05530 0.11060 0.26346 1.00000
  Th2 Th 0.94470 0.88940 0.73654 1.00000
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