Navigation

HEAS Data Platform · Materials Science Database

Tb17Pm

Alexandria ALEX

Alex-ID: agm066415852 · Space group: C2/m (#12)

Basic Information

Formula
Tb17Pm
Alex-ID
agm066415852
Elements
2
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
575.77
ų
Cell a
6.1910
Å
Cell b
6.1910
Å
Cell c
17.4678
Å
α angle
86.63
°
β angle
93.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb17Pm
Tb
17.00 · 94.4%
Pm
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
0.0063
eV/atom
Corrected total energy
-83.3863
eV
Raw total energy
-83.3863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.5021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB17_3_spg12

Decomposition

Tb5Pm3 Tb

Computed at

2025-02-02 23:32:53

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: agm066415852).

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 agm066415852
data_agm066415852
_cell_length_a     6.19102
_cell_length_b     6.19102
_cell_length_c     17.46779
_cell_angle_alpha  86.62699
_cell_angle_beta   93.37301
_cell_angle_gamma  59.99629
_cell_volume       575.77013
_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 0.77866 0.22134 0.83409 1.00000
  Tb2 Tb 0.22134 0.77866 0.16591 1.00000
  Tb3 Tb 0.60914 0.39086 0.33181 1.00000
  Tb4 Tb 0.39086 0.60914 0.66819 1.00000
  Tb5 Tb 0.94298 0.72337 0.33173 1.00000
  Tb6 Tb 0.72337 0.94298 0.66827 1.00000
  Tb7 Tb 0.27663 0.05702 0.33173 1.00000
  Tb8 Tb 0.05702 0.27663 0.66827 1.00000
  Tb9 Tb 0.88812 0.44502 0.16591 1.00000
  Tb10 Tb 0.55498 0.11188 0.16591 1.00000
  Tb11 Tb 0.44502 0.88812 0.83409 1.00000
  Tb12 Tb 0.11188 0.55498 0.83409 1.00000
  Tb13 Tb 0.50000 0.50000 0.00000 1.00000
  Tb14 Tb 0.83334 0.83334 0.00000 1.00000
  Tb15 Tb 0.16666 0.16666 0.00000 1.00000
  Tb16 Tb 0.33328 0.33328 0.50000 1.00000
  Tb17 Tb 0.66672 0.66672 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
Get direct link