Navigation

HEAS Data Platform · Materials Science Database

KTmPu2O8

Alexandria ALEX

Alex-ID: agm004897553 · Space group: I-4m2 (#119)

Basic Information

Formula
KTmPu2O8
Alex-ID
agm004897553
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
153.56
ų
Cell a
5.4261
Å
Cell b
5.4261
Å
Cell c
6.4748
Å
α angle
114.77
°
β angle
114.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmPu2O8
K
1.00 · 8.3%
Tm
1.00 · 8.3%
Pu
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
-2.9572
eV/atom
Corrected total energy
-109.3896
eV
Raw total energy
-103.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5959
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

KPuO4 TmPuO4

Computed at

2023-01-03 18:21:14.423526

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: agm004897553).

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 agm004897553
data_agm004897553
_cell_length_a     5.42612
_cell_length_b     5.42612
_cell_length_c     6.47481
_cell_angle_alpha  114.77262
_cell_angle_beta   114.77262
_cell_angle_gamma  90.00000
_cell_volume       153.55976
_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
  K1 K 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  O1 O 0.88434 0.84028 0.23947 1.00000
  O2 O 0.35513 0.39919 0.23947 1.00000
  O3 O 0.60062 0.64500 0.75994 1.00000
  O4 O 0.15932 0.11495 0.75994 1.00000
  O5 O 0.88505 0.39938 0.24006 1.00000
  O6 O 0.35500 0.84068 0.24006 1.00000
  O7 O 0.15972 0.64487 0.76053 1.00000
  O8 O 0.60081 0.11566 0.76053 1.00000
Get direct link