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LaSm2PuTe4

Alexandria ALEX

Alex-ID: agm050860103 · Space group: I4/mmm (#139)

Basic Information

Formula
LaSm2PuTe4
Alex-ID
agm050860103
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
253.96
ų
Cell a
7.7536
Å
Cell b
7.7536
Å
Cell c
7.7536
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm2PuTe4
La
1.00 · 12.5%
Sm
2.00 · 25.0%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.3693
eV/atom
Corrected total energy
-52.2275
eV
Raw total energy
-52.2275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.4918
Total magnetisation
6.0061
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

La4SmTe5 SmPuTe2 SmTe

Computed at

2025-04-01 22:16:39

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: agm050860103).

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 agm050860103
data_agm050860103
_cell_length_a     7.75363
_cell_length_b     7.75363
_cell_length_c     7.75363
_cell_angle_alpha  131.77995
_cell_angle_beta   131.77995
_cell_angle_gamma  70.57679
_cell_volume       253.95897
_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
  Sm1 Sm 0.75000 0.25000 0.50000 1.00000
  Sm2 Sm 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.25418 0.25418 0.00000 1.00000
  Te4 Te 0.74582 0.74582 0.00000 1.00000
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