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Tb12Pm5Sc2

Alexandria ALEX

Alex-ID: agm005649017 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Pm5Sc2
Alex-ID
agm005649017
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
620.65
ų
Cell a
11.5782
Å
Cell b
11.5782
Å
Cell c
8.6439
Å
α angle
69.74
°
β angle
69.74
°
γ angle
35.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Pm5Sc2
Tb
12.00 · 63.2%
Pm
5.00 · 26.3%
Sc
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
0.1581
eV/atom
Corrected total energy
-88.9999
eV
Raw total energy
-88.9999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Tb Tb5Pm3 Sc

Computed at

2023-06-28 19:34:15.478322

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: agm005649017).

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 agm005649017
data_agm005649017
_cell_length_a     11.57822
_cell_length_b     11.57822
_cell_length_c     8.64389
_cell_angle_alpha  69.73720
_cell_angle_beta   69.73720
_cell_angle_gamma  35.09119
_cell_volume       620.64927
_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 0.86276 0.86276 0.04857 1.00000
  Tb2 Tb 0.94908 0.45589 0.20714 1.00000
  Tb3 Tb 0.45589 0.94908 0.20714 1.00000
  Tb4 Tb 0.84616 0.36186 0.62273 1.00000
  Tb5 Tb 0.36186 0.84616 0.62273 1.00000
  Tb6 Tb 0.54866 0.54866 0.30514 1.00000
  Tb7 Tb 0.45134 0.45134 0.69486 1.00000
  Tb8 Tb 0.15384 0.63814 0.37727 1.00000
  Tb9 Tb 0.63814 0.15384 0.37727 1.00000
  Tb10 Tb 0.05092 0.54411 0.79286 1.00000
  Tb11 Tb 0.54411 0.05092 0.79286 1.00000
  Tb12 Tb 0.13724 0.13724 0.95143 1.00000
  Pm1 Pm 0.75182 0.75182 0.49000 1.00000
  Pm2 Pm 0.64792 0.64792 0.90919 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.35208 0.35208 0.09081 1.00000
  Pm5 Pm 0.24818 0.24818 0.51000 1.00000
  Sc1 Sc 0.26295 0.73705 0.00000 1.00000
  Sc2 Sc 0.73705 0.26295 0.00000 1.00000
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