Navigation

HEAS Data Platform · Materials Science Database

Tb2Pr3Sc

Alexandria ALEX

Alex-ID: agm005585481 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pr3Sc
Alex-ID
agm005585481
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
391.94
ų
Cell a
6.2183
Å
Cell b
9.4731
Å
Cell c
10.7665
Å
α angle
129.13
°
β angle
125.07
°
γ angle
77.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3Sc
Tb
4.00 · 33.3%
Pr
6.00 · 50.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-59.3531
eV
Raw total energy
-59.3531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
18.4594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2505_spg2

Decomposition

Tb5Pr3 Pr Sc

Computed at

2023-08-24 20:31:33.265352

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: agm005585481).

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 agm005585481
data_agm005585481
_cell_length_a     6.21833
_cell_length_b     9.47314
_cell_length_c     10.76654
_cell_angle_alpha  129.13289
_cell_angle_beta   125.06863
_cell_angle_gamma  77.45773
_cell_volume       391.94039
_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 0.53909 0.88443 0.08794 1.00000
  Tb2 Tb 0.46091 0.11557 0.91206 1.00000
  Tb3 Tb 0.21290 0.88093 0.41939 1.00000
  Tb4 Tb 0.78710 0.11907 0.58061 1.00000
  Pr1 Pr 0.03753 0.36173 0.07757 1.00000
  Pr2 Pr 0.96247 0.63827 0.92243 1.00000
  Pr3 Pr 0.70895 0.37302 0.41570 1.00000
  Pr4 Pr 0.29105 0.62698 0.58430 1.00000
  Pr5 Pr 0.62730 0.62847 0.25465 1.00000
  Pr6 Pr 0.37270 0.37153 0.74535 1.00000
  Sc1 Sc 0.12112 0.11931 0.24351 1.00000
  Sc2 Sc 0.87888 0.88069 0.75649 1.00000
Get direct link