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Pu2Te2F

Alexandria ALEX

Alex-ID: agm003400909 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pu2Te2F
Alex-ID
agm003400909
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
288.28
ų
Cell a
4.2319
Å
Cell b
7.8017
Å
Cell c
8.9841
Å
α angle
90.00
°
β angle
103.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Te2F
Pu
4.00 · 40.0%
Te
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-1.7473
eV/atom
Corrected total energy
-90.2085
eV
Raw total energy
-90.2085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
53.2538
Total magnetisation
-0.1325
μB

Additional Information

Prototype ID

AB2C2_41_spg36

Decomposition

PuTe Pu3Te4 PuF3

Computed at

2022-02-10 12:01:33.873903

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: agm003400909).

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 agm003400909
data_agm003400909
_cell_length_a     4.23187
_cell_length_b     7.80171
_cell_length_c     8.98415
_cell_angle_alpha  90.00000
_cell_angle_beta   103.62221
_cell_angle_gamma  90.00000
_cell_volume       288.27548
_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 0.42769 0.41293 0.85539 1.00000
  Pu2 Pu 0.83801 0.00911 0.67602 1.00000
  Pu3 Pu 0.16199 0.50911 0.32398 1.00000
  Pu4 Pu 0.57231 0.91293 0.14461 1.00000
  Te1 Te 0.96693 0.71416 0.93386 1.00000
  Te2 Te 0.78780 0.39578 0.57560 1.00000
  Te3 Te 0.21220 0.89578 0.42440 1.00000
  Te4 Te 0.03307 0.21416 0.06614 1.00000
  F1 F 0.38714 0.10237 0.77428 1.00000
  F2 F 0.61286 0.60237 0.22572 1.00000
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