Navigation

HEAS Data Platform · Materials Science Database

TbPuSc14

Alexandria ALEX

Alex-ID: agm005800539 · Space group: Amm2 (#38)

Basic Information

Formula
TbPuSc14
Alex-ID
agm005800539
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
398.12
ų
Cell a
6.6494
Å
Cell b
6.6494
Å
Cell c
10.3853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPuSc14
Tb
1.00 · 6.3%
Pu
1.00 · 6.3%
Sc
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-107.3513
eV
Raw total energy
-107.3513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
28.9232
Total magnetisation
5.2305
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

Tb Pu Sc

Computed at

2023-07-19 04:01:43.422408

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: agm005800539).

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 agm005800539
data_agm005800539
_cell_length_a     6.64941
_cell_length_b     6.64941
_cell_length_c     10.38531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.88600
_cell_volume       398.11997
_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 0.16602 0.83398 0.50000 1.00000
  Pu1 Pu 0.66516 0.33484 0.50000 1.00000
  Sc1 Sc 0.16680 0.83320 0.00000 1.00000
  Sc2 Sc 0.66671 0.33329 0.00000 1.00000
  Sc3 Sc 0.16810 0.33247 0.50000 1.00000
  Sc4 Sc 0.16611 0.33338 0.00000 1.00000
  Sc5 Sc 0.66753 0.83190 0.50000 1.00000
  Sc6 Sc 0.66662 0.83389 0.00000 1.00000
  Sc7 Sc 0.33688 0.17018 0.75394 1.00000
  Sc8 Sc 0.33688 0.17018 0.24606 1.00000
  Sc9 Sc 0.82982 0.66312 0.75394 1.00000
  Sc10 Sc 0.82982 0.66312 0.24606 1.00000
  Sc11 Sc 0.33466 0.66534 0.75597 1.00000
  Sc12 Sc 0.33466 0.66534 0.24403 1.00000
  Sc13 Sc 0.83211 0.16789 0.74879 1.00000
  Sc14 Sc 0.83211 0.16789 0.25121 1.00000
Get direct link