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Pu4Te6Rh

Alexandria ALEX

Alex-ID: agm012945142 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pu4Te6Rh
Alex-ID
agm012945142
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
693.29
ų
Cell a
7.9611
Å
Cell b
7.9611
Å
Cell c
21.1496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Te6Rh
Pu
8.00 · 36.4%
Te
12.00 · 54.5%
Rh
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
-0.8096
eV/atom
Corrected total energy
-184.8707
eV
Raw total energy
-184.8707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
88.4203
Total magnetisation
41.9847
μB

Additional Information

Prototype ID

AB4C6_303_spg63

Decomposition

Te8Rh9 PuRh3 Pu3Te4

Computed at

2024-06-01 22:34:41.492638

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: agm012945142).

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 agm012945142
data_agm012945142
_cell_length_a     7.96106
_cell_length_b     7.96106
_cell_length_c     21.14958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.85428
_cell_volume       693.29218
_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 0.13802 0.86198 0.04140 1.00000
  Pu2 Pu 0.60244 0.39756 0.65032 1.00000
  Pu3 Pu 0.86198 0.13802 0.95860 1.00000
  Pu4 Pu 0.39756 0.60244 0.34968 1.00000
  Pu5 Pu 0.13802 0.86198 0.45860 1.00000
  Pu6 Pu 0.86198 0.13802 0.54140 1.00000
  Pu7 Pu 0.39756 0.60244 0.15032 1.00000
  Pu8 Pu 0.60244 0.39756 0.84968 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.95650 0.04350 0.82836 1.00000
  Te4 Te 0.04350 0.95650 0.17164 1.00000
  Te5 Te 0.04350 0.95650 0.32836 1.00000
  Te6 Te 0.95650 0.04350 0.67164 1.00000
  Te7 Te 0.22982 0.77018 0.91057 1.00000
  Te8 Te 0.77018 0.22982 0.08943 1.00000
  Te9 Te 0.77018 0.22982 0.41057 1.00000
  Te10 Te 0.22982 0.77018 0.58943 1.00000
  Te11 Te 0.73621 0.26379 0.75000 1.00000
  Te12 Te 0.26379 0.73621 0.25000 1.00000
  Rh1 Rh 0.46730 0.53270 0.75000 1.00000
  Rh2 Rh 0.53270 0.46730 0.25000 1.00000
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