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HEAS Data Platform · Materials Science Database

Pu3ScTe4

Alexandria ALEX

Alex-ID: agm006019554 · Space group: Cmmm (#65)

Basic Information

Formula
Pu3ScTe4
Alex-ID
agm006019554
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
235.92
ų
Cell a
4.3655
Å
Cell b
7.5731
Å
Cell c
7.5731
Å
α angle
109.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3ScTe4
Sc
1.00 · 12.5%
Te
4.00 · 50.0%
Pu
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-1.0676
eV/atom
Corrected total energy
-70.4345
eV
Raw total energy
-70.4345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
35.0875
Total magnetisation
-5.7953
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

ScTe PuTe

Computed at

2023-10-05 09:08:35.785325

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: agm006019554).

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 agm006019554
data_agm006019554
_cell_length_a     4.36548
_cell_length_b     7.57308
_cell_length_c     7.57308
_cell_angle_alpha  109.55900
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.91967
_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
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.23744 0.23744 1.00000
  Te2 Te 0.50000 0.75722 0.24278 1.00000
  Te3 Te 0.00000 0.76256 0.76256 1.00000
  Te4 Te 0.50000 0.24278 0.75722 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
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