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Pu4Te3Br2

Alexandria ALEX

Alex-ID: agm005688124 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Te3Br2
Alex-ID
agm005688124
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.47
ų
Cell a
4.3792
Å
Cell b
7.5905
Å
Cell c
9.5935
Å
α angle
75.57
°
β angle
76.81
°
γ angle
73.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Te3Br2
Pu
4.00 · 44.4%
Te
3.00 · 33.3%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-1.1472
eV/atom
Corrected total energy
-80.4232
eV
Raw total energy
-80.4232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
39.0541
Total magnetisation
-23.8791
μB

Additional Information

Prototype ID

A2B3C4_4_spg12

Decomposition

PuTe PuBr2

Computed at

2023-06-26 19:56:56.768447

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: agm005688124).

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 agm005688124
data_agm005688124
_cell_length_a     4.37924
_cell_length_b     7.59054
_cell_length_c     9.59346
_cell_angle_alpha  75.56803
_cell_angle_beta   76.80647
_cell_angle_gamma  73.23381
_cell_volume       291.46944
_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 0.79843 0.09256 0.31057 1.00000
  Pu2 Pu 0.20157 0.90744 0.68943 1.00000
  Pu3 Pu 0.39398 0.30815 0.90389 1.00000
  Pu4 Pu 0.60602 0.69185 0.09611 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.18992 0.39853 0.22163 1.00000
  Te3 Te 0.81008 0.60147 0.77837 1.00000
  Br1 Br 0.60014 0.19298 0.60674 1.00000
  Br2 Br 0.39986 0.80702 0.39326 1.00000
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