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Pu3Te3H2

Alexandria ALEX

Alex-ID: agm006396403 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pu3Te3H2
Alex-ID
agm006396403
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.30
ų
Cell a
11.1185
Å
Cell b
11.1185
Å
Cell c
11.1185
Å
α angle
157.85
°
β angle
157.85
°
γ angle
31.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Te3H2
Pu
3.00 · 37.5%
Te
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.8487
eV/atom
Corrected total energy
-65.6897
eV
Raw total energy
-65.6897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
34.3239
Total magnetisation
-5.1892
μB

Additional Information

Prototype ID

A2B3C3_1485_spg71

Decomposition

PuTeH Pu4Te4H

Computed at

2024-02-27 08:09:06

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: agm006396403).

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 agm006396403
data_agm006396403
_cell_length_a     11.11846
_cell_length_b     11.11846
_cell_length_c     11.11846
_cell_angle_alpha  157.84671
_cell_angle_beta   157.84671
_cell_angle_gamma  31.53108
_cell_volume       195.29681
_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 0.20154 0.20154 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.79846 0.79846 0.00000 1.00000
  Te1 Te 0.64682 0.64682 0.00000 1.00000
  Te2 Te 0.35318 0.35318 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
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