Navigation

HEAS Data Platform · Materials Science Database

Tb5(PmPr)2

Alexandria ALEX

Alex-ID: agm009130658 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(PmPr)2
Alex-ID
agm009130658
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.70
ų
Cell a
8.0749
Å
Cell b
8.0749
Å
Cell c
8.0983
Å
α angle
72.54
°
β angle
72.54
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PmPr)2
Tb
5.00 · 55.6%
Pm
2.00 · 22.2%
Pr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-42.0439
eV
Raw total energy
-42.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_551_spg12

Decomposition

Tb4PmPr3 Tb4Pm3Pr Tb5Pr

Computed at

2024-05-10 12:45:27.011008

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: agm009130658).

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 agm009130658
data_agm009130658
_cell_length_a     8.07491
_cell_length_b     8.07491
_cell_length_c     8.09827
_cell_angle_alpha  72.53906
_cell_angle_beta   72.53906
_cell_angle_gamma  36.88961
_cell_volume       300.69596
_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 0.33285 0.33285 0.49903 1.00000
  Tb2 Tb 0.66715 0.66715 0.50097 1.00000
  Tb3 Tb 0.22239 0.22239 0.16888 1.00000
  Tb4 Tb 0.77761 0.77761 0.83112 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.11289 0.11289 0.83174 1.00000
  Pm2 Pm 0.88711 0.88711 0.16826 1.00000
  Pr1 Pr 0.44384 0.44384 0.83104 1.00000
  Pr2 Pr 0.55616 0.55616 0.16896 1.00000
Get direct link