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La2DyPuTe4

Alexandria ALEX

Alex-ID: agm044248713 · Space group: Imma (#74)

Basic Information

Formula
La2DyPuTe4
Alex-ID
agm044248713
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
510.87
ų
Cell a
8.9727
Å
Cell b
8.9727
Å
Cell c
8.9727
Å
α angle
119.89
°
β angle
120.09
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2DyPuTe4
La
4.00 · 25.0%
Dy
2.00 · 12.5%
Pu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.3997
eV/atom
Corrected total energy
-105.1102
eV
Raw total energy
-105.1102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
26.4799
Total magnetisation
12.1105
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

DyPuTe2 La3PuTe4 DyTe

Computed at

2024-11-09 05:19:32.704972

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: agm044248713).

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 agm044248713
data_agm044248713
_cell_length_a     8.97268
_cell_length_b     8.97268
_cell_length_c     8.97268
_cell_angle_alpha  119.89439
_cell_angle_beta   120.08769
_cell_angle_gamma  90.01560
_cell_volume       510.86768
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.25559 0.26301 0.50742 1.00000
  Te2 Te 0.25559 0.74817 0.99258 1.00000
  Te3 Te 0.74441 0.25183 0.00742 1.00000
  Te4 Te 0.74441 0.73699 0.49258 1.00000
  Te5 Te 0.73530 0.74643 0.98886 1.00000
  Te6 Te 0.25757 0.74643 0.51114 1.00000
  Te7 Te 0.74243 0.25357 0.48886 1.00000
  Te8 Te 0.26470 0.25357 0.01114 1.00000
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