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Ce2YPuTe4

Alexandria ALEX

Alex-ID: agm026155286 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2YPuTe4
Alex-ID
agm026155286
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.41
ų
Cell a
7.6983
Å
Cell b
7.6983
Å
Cell c
7.6983
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YPuTe4
Ce
2.00 · 25.0%
Y
1.00 · 12.5%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.2879
eV/atom
Corrected total energy
-55.5324
eV
Raw total energy
-55.5324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4795
Total magnetisation
8.2195
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Ce4YTe5 YPuTe2 Ce5PuTe6

Computed at

2025-04-01 23:45:22

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: agm026155286).

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 agm026155286
data_agm026155286
_cell_length_a     7.69833
_cell_length_b     7.69833
_cell_length_c     7.69833
_cell_angle_alpha  131.80155
_cell_angle_beta   131.80155
_cell_angle_gamma  70.54264
_cell_volume       248.40739
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.74884 0.74884 0.00000 1.00000
  Te4 Te 0.25116 0.25116 0.00000 1.00000
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