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SmY2PuTe4

Alexandria ALEX

Alex-ID: agm040304013 · Space group: Imma (#74)

Basic Information

Formula
SmY2PuTe4
Alex-ID
agm040304013
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
482.05
ų
Cell a
8.8006
Å
Cell b
8.8006
Å
Cell c
8.8006
Å
α angle
120.19
°
β angle
119.79
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2PuTe4
Sm
2.00 · 12.5%
Y
4.00 · 25.0%
Pu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.2953
eV/atom
Corrected total energy
-109.8212
eV
Raw total energy
-109.8212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
23.6835
Total magnetisation
12.2334
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

YPuTe2 YTe SmTe

Computed at

2025-03-09 09:24:13

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: agm040304013).

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 agm040304013
data_agm040304013
_cell_length_a     8.80060
_cell_length_b     8.80060
_cell_length_c     8.80060
_cell_angle_alpha  120.18953
_cell_angle_beta   119.78633
_cell_angle_gamma  90.02126
_cell_volume       482.05194
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.74506 0.24790 0.49716 1.00000
  Te2 Te 0.25074 0.24790 0.00284 1.00000
  Te3 Te 0.74926 0.75210 0.99716 1.00000
  Te4 Te 0.25494 0.75210 0.50284 1.00000
  Te5 Te 0.25147 0.24708 0.49561 1.00000
  Te6 Te 0.25147 0.75586 0.00439 1.00000
  Te7 Te 0.74853 0.24414 0.99561 1.00000
  Te8 Te 0.74853 0.75292 0.50439 1.00000
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