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PuTlZnTe3

Alexandria ALEX

Alex-ID: agm005035983 · Space group: P2_1/m (#11)

Basic Information

Formula
PuTlZnTe3
Alex-ID
agm005035983
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
417.30
ų
Cell a
4.4074
Å
Cell b
9.6235
Å
Cell c
10.2800
Å
α angle
106.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTlZnTe3
Pu
2.00 · 16.7%
Tl
2.00 · 16.7%
Zn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.6362
eV/atom
Corrected total energy
-62.4375
eV
Raw total energy
-62.4375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
26.5954
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

PuTlTe2 ZnTe

Computed at

2022-07-07 21:00:01.879979

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: agm005035983).

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 agm005035983
data_agm005035983
_cell_length_a     4.40744
_cell_length_b     9.62349
_cell_length_c     10.28004
_cell_angle_alpha  106.85346
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.29998
_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 0.25000 0.67878 0.14600 1.00000
  Pu2 Pu 0.75000 0.32122 0.85400 1.00000
  Tl1 Tl 0.25000 0.21256 0.22348 1.00000
  Tl2 Tl 0.75000 0.78744 0.77652 1.00000
  Zn1 Zn 0.25000 0.08625 0.60646 1.00000
  Zn2 Zn 0.75000 0.91375 0.39354 1.00000
  Te1 Te 0.75000 0.90307 0.13098 1.00000
  Te2 Te 0.25000 0.09693 0.86902 1.00000
  Te3 Te 0.25000 0.79213 0.47330 1.00000
  Te4 Te 0.75000 0.20787 0.52670 1.00000
  Te5 Te 0.75000 0.46041 0.16742 1.00000
  Te6 Te 0.25000 0.53959 0.83258 1.00000
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