Navigation

HEAS Data Platform · Materials Science Database

CeDy2PuTe4

Alexandria ALEX

Alex-ID: agm030640641 · Space group: Imma (#74)

Basic Information

Formula
CeDy2PuTe4
Alex-ID
agm030640641
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
484.58
ų
Cell a
8.8163
Å
Cell b
8.8163
Å
Cell c
8.8163
Å
α angle
119.99
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2PuTe4
Ce
2.00 · 12.5%
Dy
4.00 · 25.0%
Pu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.2707
eV/atom
Corrected total energy
-104.4114
eV
Raw total energy
-104.4114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
36.9289
Total magnetisation
-9.9156
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Ce3DyTe4 CeDy3(PuTe3)2 DyTe

Computed at

2025-02-28 21:38:42

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: agm030640641).

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 agm030640641
data_agm030640641
_cell_length_a     8.81635
_cell_length_b     8.81635
_cell_length_c     8.81635
_cell_angle_alpha  119.98788
_cell_angle_beta   120.00712
_cell_angle_gamma  90.00434
_cell_volume       484.58215
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 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 0.24986 0.74647 0.50339 1.00000
  Te2 Te 0.74307 0.74647 0.99661 1.00000
  Te3 Te 0.25693 0.25353 0.00339 1.00000
  Te4 Te 0.75014 0.25353 0.49661 1.00000
  Te5 Te 0.25193 0.25925 0.50732 1.00000
  Te6 Te 0.25193 0.74461 0.99268 1.00000
  Te7 Te 0.74807 0.25539 0.00732 1.00000
  Te8 Te 0.74807 0.74075 0.49268 1.00000
Get direct link