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Tb4Pr2Sc3

Alexandria ALEX

Alex-ID: agm005659895 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pr2Sc3
Alex-ID
agm005659895
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.46
ų
Cell a
3.4596
Å
Cell b
8.4419
Å
Cell c
9.7417
Å
α angle
98.97
°
β angle
100.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr2Sc3
Tb
4.00 · 44.4%
Pr
2.00 · 22.2%
Sc
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
0.1025
eV/atom
Corrected total energy
-46.1697
eV
Raw total energy
-46.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0492
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C4_696_spg12

Decomposition

Tb5Pr3 Tb5Pr Sc

Computed at

2023-06-28 05:33:28.749631

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: agm005659895).

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 agm005659895
data_agm005659895
_cell_length_a     3.45962
_cell_length_b     8.44190
_cell_length_c     9.74167
_cell_angle_alpha  98.96902
_cell_angle_beta   100.22815
_cell_angle_gamma  90.00000
_cell_volume       276.45602
_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 0.54561 0.68489 0.09122 1.00000
  Tb2 Tb 0.28225 0.35702 0.56450 1.00000
  Tb3 Tb 0.45439 0.31511 0.90878 1.00000
  Tb4 Tb 0.71775 0.64298 0.43550 1.00000
  Pr1 Pr 0.66464 0.04802 0.32929 1.00000
  Pr2 Pr 0.33536 0.95198 0.67071 1.00000
  Sc1 Sc 0.10511 0.36179 0.21022 1.00000
  Sc2 Sc 0.89489 0.63821 0.78978 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
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