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Pu3TlRh2

Alexandria ALEX

Alex-ID: agm071978678 · Space group: Cmmm (#65)

Basic Information

Formula
Pu3TlRh2
Alex-ID
agm071978678
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.43
ų
Cell a
7.3079
Å
Cell b
7.3079
Å
Cell c
3.8134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3TlRh2
Pu
3.00 · 50.0%
Tl
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
-0.0929
eV/atom
Corrected total energy
-60.6221
eV
Raw total energy
-60.6221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
22.4283
Total magnetisation
16.4132
μB

Additional Information

Prototype ID

AB2C3_4683_spg1

Decomposition

Pu2TlRh PuRh

Computed at

2025-04-13 20:22:48

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: agm071978678).

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 agm071978678
data_agm071978678
_cell_length_a     7.30795
_cell_length_b     7.30795
_cell_length_c     3.81340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.81676
_cell_volume       156.42976
_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 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.64328 0.35672 0.50000 1.00000
  Rh2 Rh 0.35672 0.64328 0.50000 1.00000
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