Navigation

HEAS Data Platform · Materials Science Database

PuTlReO6

Alexandria ALEX

Alex-ID: agm005069554 · Space group: Imma (#74)

Basic Information

Formula
PuTlReO6
Alex-ID
agm005069554
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
312.17
ų
Cell a
7.7270
Å
Cell b
7.4263
Å
Cell c
7.6360
Å
α angle
119.10
°
β angle
120.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTlReO6
Pu
2.00 · 11.1%
Tl
2.00 · 11.1%
Re
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
-2.3688
eV/atom
Corrected total energy
-160.4290
eV
Raw total energy
-152.0015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
11.5356
Total magnetisation
7.6213
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

TlReO4 PuO2

Computed at

2022-08-09 20:42:06.235165

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: agm005069554).

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 agm005069554
data_agm005069554
_cell_length_a     7.72702
_cell_length_b     7.42630
_cell_length_c     7.63597
_cell_angle_alpha  119.09579
_cell_angle_beta   120.39523
_cell_angle_gamma  90.00000
_cell_volume       312.16531
_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 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.90963 0.65963 0.81926 1.00000
  Tl2 Tl 0.09037 0.34037 0.18074 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  O1 O 0.45837 0.70837 0.91673 1.00000
  O2 O 0.83107 0.08107 0.66214 1.00000
  O3 O 0.79477 0.07557 0.23845 1.00000
  O4 O 0.44368 0.66288 0.23845 1.00000
  O5 O 0.44368 0.07557 0.23845 1.00000
  O6 O 0.79477 0.66288 0.23845 1.00000
  O7 O 0.54163 0.29163 0.08327 1.00000
  O8 O 0.16893 0.91893 0.33786 1.00000
  O9 O 0.20523 0.92443 0.76155 1.00000
  O10 O 0.55632 0.33712 0.76155 1.00000
  O11 O 0.55632 0.92443 0.76155 1.00000
  O12 O 0.20523 0.33712 0.76155 1.00000
Get direct link