Navigation

HEAS Data Platform · Materials Science Database

TbPu3S4

Alexandria ALEX

Alex-ID: agm006018940 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbPu3S4
Alex-ID
agm006018940
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.76
ų
Cell a
3.9527
Å
Cell b
6.8466
Å
Cell c
6.8466
Å
α angle
109.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu3S4
S
4.00 · 50.0%
Tb
1.00 · 12.5%
Pu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.1704
eV/atom
Corrected total energy
-81.5011
eV
Raw total energy
-78.8472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
24.2269
Total magnetisation
17.0553
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Tb2Pu3S5 PuS

Computed at

2023-10-06 16:46:31.744342

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: agm006018940).

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 agm006018940
data_agm006018940
_cell_length_a     3.95267
_cell_length_b     6.84664
_cell_length_c     6.84664
_cell_angle_alpha  109.40585
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.76066
_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
  S1 S 0.00000 0.24952 0.24952 1.00000
  S2 S 0.50000 0.74992 0.25008 1.00000
  S3 S 0.00000 0.75048 0.75048 1.00000
  S4 S 0.50000 0.25008 0.74992 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
Get direct link