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Tb3Th3Sc5

Alexandria ALEX

Alex-ID: agm005684690 · Space group: P1 (#1)

Basic Information

Formula
Tb3Th3Sc5
Alex-ID
agm005684690
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
318.43
ų
Cell a
6.5794
Å
Cell b
8.7680
Å
Cell c
9.7273
Å
α angle
117.20
°
β angle
67.43
°
γ angle
65.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Th3Sc5
Tb
3.00 · 27.3%
Th
3.00 · 27.3%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
0.0963
eV/atom
Corrected total energy
-66.7622
eV
Raw total energy
-66.7622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
17.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_106_spg1

Decomposition

Tb2Th3 Tb2Th Sc

Computed at

2023-06-23 03:56:36.065937

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: agm005684690).

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 agm005684690
data_agm005684690
_cell_length_a     6.57940
_cell_length_b     8.76802
_cell_length_c     9.72727
_cell_angle_alpha  117.20059
_cell_angle_beta   67.42734
_cell_angle_gamma  65.27579
_cell_volume       318.42513
_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 0.56674 0.82753 0.01808 1.00000
  Tb2 Tb 0.95020 0.00583 0.06812 1.00000
  Tb3 Tb 0.40279 0.99346 0.75695 1.00000
  Th1 Th 0.31343 0.37431 0.17729 1.00000
  Th2 Th 0.96352 0.90080 0.36512 1.00000
  Th3 Th 0.71717 0.44146 0.53289 1.00000
  Sc1 Sc 0.64233 0.62694 0.26540 1.00000
  Sc2 Sc 0.23954 0.46571 0.88263 1.00000
  Sc3 Sc 0.85289 0.28587 0.78350 1.00000
  Sc4 Sc 0.04378 0.80234 0.65745 1.00000
  Sc5 Sc 0.30760 0.27575 0.49256 1.00000
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