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Tb7Pr4Sc

Alexandria ALEX

Alex-ID: agm003668038 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Pr4Sc
Alex-ID
agm003668038
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.31
ų
Cell a
5.3739
Å
Cell b
13.3808
Å
Cell c
6.3485
Å
α angle
94.46
°
β angle
64.96
°
γ angle
78.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Pr4Sc
Tb
7.00 · 58.3%
Pr
4.00 · 33.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
0.1870
eV/atom
Corrected total energy
-55.6493
eV
Raw total energy
-55.6493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.1481
Total magnetisation
0.3372
μB

Additional Information

Prototype ID

AB4C7_103_spg12

Decomposition

Tb5Pr3 Tb5Pr Sc

Computed at

2022-04-20 14:45:13.609279

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: agm003668038).

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 agm003668038
data_agm003668038
_cell_length_a     5.37393
_cell_length_b     13.38077
_cell_length_c     6.34847
_cell_angle_alpha  94.45607
_cell_angle_beta   64.96027
_cell_angle_gamma  78.41578
_cell_volume       398.30764
_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 0.83291 0.89935 0.43484 1.00000
  Tb2 Tb 0.16709 0.10065 0.56516 1.00000
  Tb3 Tb 0.95978 0.62861 0.45182 1.00000
  Tb4 Tb 0.04022 0.37139 0.54818 1.00000
  Tb5 Tb 0.32813 0.53423 0.80952 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.67187 0.46577 0.19048 1.00000
  Pr1 Pr 0.74688 0.21720 0.28904 1.00000
  Pr2 Pr 0.25312 0.78280 0.71096 1.00000
  Pr3 Pr 0.58281 0.73741 0.09698 1.00000
  Pr4 Pr 0.41719 0.26259 0.90302 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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