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CePu2Te3

Alexandria ALEX

Alex-ID: agm040342402 · Space group: C2/m (#12)

Basic Information

Formula
CePu2Te3
Alex-ID
agm040342402
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.77
ų
Cell a
9.9896
Å
Cell b
9.9896
Å
Cell c
8.9626
Å
α angle
76.54
°
β angle
76.54
°
γ angle
25.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2Te3
Ce
2.00 · 16.7%
Pu
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.1724
eV/atom
Corrected total energy
-102.1138
eV
Raw total energy
-102.1138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
54.7241
Total magnetisation
-21.3994
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

CePu2Te3

Computed at

2024-09-25 08:11:50.011896

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: agm040342402).

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 agm040342402
data_agm040342402
_cell_length_a     9.98960
_cell_length_b     9.98960
_cell_length_c     8.96264
_cell_angle_alpha  76.53988
_cell_angle_beta   76.53988
_cell_angle_gamma  25.63519
_cell_volume       375.76560
_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 0.16789 0.16789 0.66387 1.00000
  Ce2 Ce 0.83211 0.83211 0.33613 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16734 0.16734 0.16581 1.00000
  Pu3 Pu 0.83266 0.83266 0.83419 1.00000
  Pu4 Pu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.66638 0.66638 0.92037 1.00000
  Te2 Te 0.33507 0.33507 0.58733 1.00000
  Te3 Te 0.33362 0.33362 0.07963 1.00000
  Te4 Te 0.00149 0.00149 0.24911 1.00000
  Te5 Te 0.99851 0.99851 0.75089 1.00000
  Te6 Te 0.66493 0.66493 0.41267 1.00000
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