Navigation

HEAS Data Platform · Materials Science Database

Tb3Pr

Alexandria ALEX

Alex-ID: agm025608923 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr
Alex-ID
agm025608923
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.11
ų
Cell a
17.5247
Å
Cell b
17.5247
Å
Cell c
6.2189
Å
α angle
86.56
°
β angle
93.44
°
γ angle
168.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr
Tb
9.00 · 75.0%
Pr
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-55.8915
eV
Raw total energy
-55.8915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
14.8219
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_5080_spg10

Decomposition

Tb5Pr3 Tb5Pr

Computed at

2025-01-25 01:44:29

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: agm025608923).

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 agm025608923
data_agm025608923
_cell_length_a     17.52472
_cell_length_b     17.52472
_cell_length_c     6.21889
_cell_angle_alpha  86.55936
_cell_angle_beta   93.44064
_cell_angle_gamma  168.03879
_cell_volume       395.10836
_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 0.24971 0.75029 0.75017 1.00000
  Tb2 Tb 0.75029 0.24971 0.24983 1.00000
  Tb3 Tb 0.58269 0.41731 0.86394 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Tb5 Tb 0.41731 0.58269 0.13606 1.00000
  Tb6 Tb 0.91626 0.08374 0.63601 1.00000
  Tb7 Tb 0.08374 0.91626 0.36399 1.00000
  Tb8 Tb 0.66652 0.33348 0.55549 1.00000
  Tb9 Tb 0.33348 0.66652 0.44451 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16579 0.83421 0.05594 1.00000
  Pr3 Pr 0.83421 0.16579 0.94406 1.00000
Get direct link