Navigation

HEAS Data Platform · Materials Science Database

Tb2PmPr3

Alexandria ALEX

Alex-ID: agm014895682 · Space group: C2/c (#15)

Basic Information

Formula
Tb2PmPr3
Alex-ID
agm014895682
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
413.98
ų
Cell a
9.6691
Å
Cell b
9.6691
Å
Cell c
6.3326
Å
α angle
90.04
°
β angle
89.96
°
γ angle
135.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmPr3
Tb
4.00 · 33.3%
Pm
2.00 · 16.7%
Pr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-56.4939
eV
Raw total energy
-56.4939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
18.5997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

Tb4PmPr3 Tb4Pm3Pr Pr

Computed at

2025-04-15 08:22:30

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: agm014895682).

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 agm014895682
data_agm014895682
_cell_length_a     9.66910
_cell_length_b     9.66910
_cell_length_c     6.33262
_cell_angle_alpha  90.04148
_cell_angle_beta   89.95852
_cell_angle_gamma  135.63478
_cell_volume       413.97585
_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 0.20850 0.54265 0.41725 1.00000
  Tb2 Tb 0.45735 0.79150 0.91725 1.00000
  Tb3 Tb 0.54265 0.20850 0.08275 1.00000
  Tb4 Tb 0.79150 0.45735 0.58275 1.00000
  Pm1 Pm 0.12556 0.12556 0.25000 1.00000
  Pm2 Pm 0.87444 0.87444 0.75000 1.00000
  Pr1 Pr 0.37566 0.37566 0.75000 1.00000
  Pr2 Pr 0.62434 0.62434 0.25000 1.00000
  Pr3 Pr 0.95809 0.29286 0.91692 1.00000
  Pr4 Pr 0.29286 0.95809 0.58308 1.00000
  Pr5 Pr 0.70714 0.04191 0.41692 1.00000
  Pr6 Pr 0.04191 0.70714 0.08308 1.00000
Get direct link