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CeSm2PuTe4

Alexandria ALEX

Alex-ID: agm033343889 · Space group: Imma (#74)

Basic Information

Formula
CeSm2PuTe4
Alex-ID
agm033343889
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
499.94
ų
Cell a
8.9088
Å
Cell b
8.9088
Å
Cell c
8.9088
Å
α angle
120.12
°
β angle
119.89
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2PuTe4
Ce
2.00 · 12.5%
Sm
4.00 · 25.0%
Pu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.3225
eV/atom
Corrected total energy
-105.7198
eV
Raw total energy
-105.7197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
34.0290
Total magnetisation
14.2285
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ce2Sm3PuTe6 CeSm3(PuTe3)2

Computed at

2024-11-13 21:05:03.046766

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: agm033343889).

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 agm033343889
data_agm033343889
_cell_length_a     8.90882
_cell_length_b     8.90882
_cell_length_c     8.90882
_cell_angle_alpha  120.11689
_cell_angle_beta   119.89184
_cell_angle_gamma  89.99255
_cell_volume       499.93711
_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
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.75245 0.75114 0.00131 1.00000
  Te2 Te 0.24984 0.75114 0.49869 1.00000
  Te3 Te 0.75016 0.24886 0.50131 1.00000
  Te4 Te 0.24755 0.24886 0.99869 1.00000
  Te5 Te 0.75065 0.75303 0.50238 1.00000
  Te6 Te 0.75065 0.24827 0.99762 1.00000
  Te7 Te 0.24935 0.75173 0.00238 1.00000
  Te8 Te 0.24935 0.24697 0.49762 1.00000
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