Navigation

HEAS Data Platform · Materials Science Database

Tb2Pm2Pr5

Alexandria ALEX

Alex-ID: agm009166345 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2Pr5
Alex-ID
agm009166345
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.28
ų
Cell a
6.3285
Å
Cell b
6.3285
Å
Cell c
15.1383
Å
α angle
69.62
°
β angle
69.62
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Pr5
Tb
2.00 · 22.2%
Pm
2.00 · 22.2%
Pr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-42.5430
eV
Raw total energy
-42.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

Pm2Pr Tb4Pm3Pr Pr

Computed at

2024-05-05 08:48:28.893077

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: agm009166345).

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 agm009166345
data_agm009166345
_cell_length_a     6.32848
_cell_length_b     6.32848
_cell_length_c     15.13834
_cell_angle_alpha  69.61679
_cell_angle_beta   69.61679
_cell_angle_gamma  33.69376
_cell_volume       313.27692
_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 0.77644 0.77644 0.89101 1.00000
  Tb2 Tb 0.22356 0.22356 0.10899 1.00000
  Pm1 Pm 0.33134 0.33134 0.66985 1.00000
  Pm2 Pm 0.66866 0.66866 0.33015 1.00000
  Pr1 Pr 0.88952 0.88952 0.44429 1.00000
  Pr2 Pr 0.11048 0.11048 0.55571 1.00000
  Pr3 Pr 0.44683 0.44683 0.22041 1.00000
  Pr4 Pr 0.55317 0.55317 0.77959 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
Get direct link