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Pu4Te2I3

Alexandria ALEX

Alex-ID: agm005693886 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu4Te2I3
Alex-ID
agm005693886
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
312.50
ų
Cell a
4.4313
Å
Cell b
4.4313
Å
Cell c
18.3770
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Te2I3
Pu
4.00 · 44.4%
Te
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.9538
eV/atom
Corrected total energy
-76.8456
eV
Raw total energy
-76.8456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
43.9702
Total magnetisation
24.0128
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pu2TeI2 PuTe Pu

Computed at

2023-06-29 04:55:06.986196

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: agm005693886).

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 agm005693886
data_agm005693886
_cell_length_a     4.43125
_cell_length_b     4.43125
_cell_length_c     18.37698
_cell_angle_alpha  90.04658
_cell_angle_beta   89.95342
_cell_angle_gamma  120.00169
_cell_volume       312.49990
_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
  Pu1 Pu 0.33359 0.66641 0.89962 1.00000
  Pu2 Pu 0.99927 0.00073 0.29472 1.00000
  Pu3 Pu 0.00073 0.99927 0.70528 1.00000
  Pu4 Pu 0.66641 0.33359 0.10038 1.00000
  Te1 Te 0.66716 0.33284 0.80287 1.00000
  Te2 Te 0.33284 0.66716 0.19713 1.00000
  I1 I 0.66570 0.33430 0.39821 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33430 0.66570 0.60179 1.00000
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