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Tb5Pm3Sn

Alexandria ALEX

Alex-ID: agm003563741 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Pm3Sn
Alex-ID
agm003563741
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
639.82
ų
Cell a
7.3683
Å
Cell b
7.3683
Å
Cell c
12.4840
Å
α angle
95.83
°
β angle
95.83
°
γ angle
72.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm3Sn
Tb
10.00 · 55.6%
Pm
6.00 · 33.3%
Sn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4320
eV/atom
Formation energy
0.2134
eV/atom
Corrected total energy
-78.9911
eV
Raw total energy
-78.9911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
24.8334
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB3C5_263_spg12

Decomposition

Tb2(PmSn)3 Tb5Pm3 Tb5Sn3

Computed at

2022-03-25 07:51:39.171856

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: agm003563741).

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 agm003563741
data_agm003563741
_cell_length_a     7.36834
_cell_length_b     7.36834
_cell_length_c     12.48401
_cell_angle_alpha  95.83399
_cell_angle_beta   95.83399
_cell_angle_gamma  72.08784
_cell_volume       639.81799
_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 0.08837 0.47279 0.19721 1.00000
  Tb2 Tb 0.32419 0.67581 0.00000 1.00000
  Tb3 Tb 0.75137 0.75137 0.05786 1.00000
  Tb4 Tb 0.53902 0.53902 0.25567 1.00000
  Tb5 Tb 0.46098 0.46098 0.74433 1.00000
  Tb6 Tb 0.24863 0.24863 0.94214 1.00000
  Tb7 Tb 0.47279 0.08837 0.19721 1.00000
  Tb8 Tb 0.67581 0.32419 0.00000 1.00000
  Tb9 Tb 0.91163 0.52721 0.80279 1.00000
  Tb10 Tb 0.52721 0.91163 0.80279 1.00000
  Pm1 Pm 0.96578 0.96578 0.74858 1.00000
  Pm2 Pm 0.66168 0.66168 0.53971 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Pm5 Pm 0.03422 0.03422 0.25142 1.00000
  Pm6 Pm 0.33832 0.33832 0.46029 1.00000
  Sn1 Sn 0.20836 0.20836 0.66901 1.00000
  Sn2 Sn 0.79164 0.79164 0.33099 1.00000
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