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Tb4Th2Sc5

Alexandria ALEX

Alex-ID: agm005674298 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Th2Sc5
Alex-ID
agm005674298
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
316.79
ų
Cell a
3.3924
Å
Cell b
8.4845
Å
Cell c
15.1482
Å
α angle
102.54
°
β angle
131.67
°
γ angle
78.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Th2Sc5
Tb
4.00 · 36.4%
Th
2.00 · 18.2%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
0.0629
eV/atom
Corrected total energy
-64.3396
eV
Raw total energy
-64.3396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6461
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B4C5_772_spg12

Decomposition

Tb2Th Sc

Computed at

2023-06-22 14:01:18.099956

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: agm005674298).

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 agm005674298
data_agm005674298
_cell_length_a     3.39237
_cell_length_b     8.48448
_cell_length_c     15.14816
_cell_angle_alpha  102.54195
_cell_angle_beta   131.66747
_cell_angle_gamma  78.11163
_cell_volume       316.78983
_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 0.23652 0.20026 0.53170 1.00000
  Tb2 Tb 0.45617 0.73641 0.17856 1.00000
  Tb3 Tb 0.76348 0.79974 0.46830 1.00000
  Tb4 Tb 0.54383 0.26359 0.82144 1.00000
  Th1 Th 0.06243 0.64290 0.88741 1.00000
  Th2 Th 0.93757 0.35710 0.11259 1.00000
  Sc1 Sc 0.87236 0.54911 0.63497 1.00000
  Sc2 Sc 0.12764 0.45089 0.36503 1.00000
  Sc3 Sc 0.00124 0.91186 0.73276 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.99876 0.08814 0.26724 1.00000
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