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Pu3Te2P

Alexandria ALEX

Alex-ID: agm005758586 · Space group: Immm (#71)

Basic Information

Formula
Pu3Te2P
Alex-ID
agm005758586
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.48
ų
Cell a
4.2594
Å
Cell b
6.0988
Å
Cell c
7.5098
Å
α angle
113.96
°
β angle
106.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Te2P
Pu
3.00 · 50.0%
Te
2.00 · 33.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-1.0966
eV/atom
Corrected total energy
-61.2685
eV
Raw total energy
-61.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
29.9693
Total magnetisation
16.8620
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Pu2TeP PuTe

Computed at

2023-08-24 09:03:47.998442

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: agm005758586).

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 agm005758586
data_agm005758586
_cell_length_a     4.25944
_cell_length_b     6.09884
_cell_length_c     7.50981
_cell_angle_alpha  113.95750
_cell_angle_beta   106.47470
_cell_angle_gamma  90.00000
_cell_volume       169.47807
_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 0.35593 0.35594 0.71187 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.64407 0.64406 0.28813 1.00000
  Te1 Te 0.67541 0.17541 0.35083 1.00000
  Te2 Te 0.32459 0.82459 0.64917 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
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