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LaPu2ScTe4

Alexandria ALEX

Alex-ID: agm004833705 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaPu2ScTe4
Alex-ID
agm004833705
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
243.12
ų
Cell a
4.3942
Å
Cell b
7.6274
Å
Cell c
7.6825
Å
α angle
109.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPu2ScTe4
La
1.00 · 12.5%
Pu
2.00 · 25.0%
Sc
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-1.2009
eV/atom
Corrected total energy
-62.0966
eV
Raw total energy
-62.0966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.5998
Total magnetisation
12.0724
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LaPu2Te3 ScTe

Computed at

2022-07-20 10:26:17.124636

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: agm004833705).

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 agm004833705
data_agm004833705
_cell_length_a     4.39424
_cell_length_b     7.62739
_cell_length_c     7.68248
_cell_angle_alpha  109.23238
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.12019
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.23320 0.24050 1.00000
  Te2 Te 0.50000 0.76680 0.75950 1.00000
  Te3 Te 0.00000 0.23576 0.74916 1.00000
  Te4 Te 0.00000 0.76424 0.25084 1.00000
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