Navigation

HEAS Data Platform · Materials Science Database

Ce3PuTe4

Alexandria ALEX

Alex-ID: agm040855441 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ce3PuTe4
Alex-ID
agm040855441
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
254.06
ų
Cell a
7.7772
Å
Cell b
7.7772
Å
Cell c
4.4466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PuTe4
Ce
3.00 · 37.5%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.2954
eV/atom
Corrected total energy
-55.0632
eV
Raw total energy
-55.0632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
31.0534
Total magnetisation
9.4315
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Ce5PuTe6 CePuTe2

Computed at

2024-09-25 05:49:58.181666

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: agm040855441).

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 agm040855441
data_agm040855441
_cell_length_a     7.77724
_cell_length_b     7.77724
_cell_length_c     4.44658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.15636
_cell_volume       254.06017
_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 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.74597 0.74597 0.50000 1.00000
  Te2 Te 0.25403 0.25403 0.50000 1.00000
  Te3 Te 0.25229 0.74771 0.00000 1.00000
  Te4 Te 0.74771 0.25229 0.00000 1.00000
Get direct link