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PuTaTe2H

Alexandria ALEX

Alex-ID: agm007619829 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuTaTe2H
Alex-ID
agm007619829
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
220.58
ų
Cell a
3.6969
Å
Cell b
3.6969
Å
Cell c
16.1395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTaTe2H
Pu
2.00 · 20.0%
Ta
2.00 · 20.0%
Te
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2854
eV/atom
Formation energy
-0.4101
eV/atom
Corrected total energy
-75.5161
eV
Raw total energy
-75.5161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8844
Total magnetisation
10.2699
μB

Additional Information

Prototype ID

ABCD2_19_spg129

Decomposition

TaH TaTe2H Pu3Te4

Computed at

2024-06-24 12:04:42.442733

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: agm007619829).

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 agm007619829
data_agm007619829
_cell_length_a     3.69693
_cell_length_b     3.69693
_cell_length_c     16.13953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.58415
_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 0.00000 0.50000 0.58631 1.00000
  Pu2 Pu 0.50000 0.00000 0.41369 1.00000
  Ta1 Ta 0.00000 0.50000 0.04706 1.00000
  Ta2 Ta 0.50000 0.00000 0.95294 1.00000
  Te1 Te 0.50000 0.00000 0.68711 1.00000
  Te2 Te 0.50000 0.00000 0.13301 1.00000
  Te3 Te 0.00000 0.50000 0.86699 1.00000
  Te4 Te 0.00000 0.50000 0.31289 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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