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La2PuTe4

Alexandria ALEX

Alex-ID: agm003454352 · Space group: Cmcm (#63)

Basic Information

Formula
La2PuTe4
Alex-ID
agm003454352
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
513.10
ų
Cell a
4.4518
Å
Cell b
7.8377
Å
Cell c
15.3370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PuTe4
La
4.00 · 28.6%
Pu
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-1.3636
eV/atom
Corrected total energy
-92.5971
eV
Raw total energy
-92.5971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
36.6913
Total magnetisation
-11.3849
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

La2Te3 PuTe

Computed at

2022-02-20 02:50:56.975178

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: agm003454352).

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 agm003454352
data_agm003454352
_cell_length_a     4.45178
_cell_length_b     7.83775
_cell_length_c     15.33696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.49887
_cell_volume       513.10256
_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 0.13392 0.26785 0.42945 1.00000
  La2 La 0.86608 0.73215 0.92945 1.00000
  La3 La 0.13392 0.26785 0.07055 1.00000
  La4 La 0.86608 0.73215 0.57055 1.00000
  Pu1 Pu 0.62185 0.24371 0.75000 1.00000
  Pu2 Pu 0.37815 0.75629 0.25000 1.00000
  Te1 Te 0.77805 0.55610 0.12576 1.00000
  Te2 Te 0.77805 0.55610 0.37424 1.00000
  Te3 Te 0.22195 0.44390 0.87424 1.00000
  Te4 Te 0.22195 0.44390 0.62576 1.00000
  Te5 Te 0.97104 0.94209 0.75000 1.00000
  Te6 Te 0.02896 0.05791 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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