Navigation

HEAS Data Platform · Materials Science Database

KLa2(PuTe2)3

Alexandria ALEX

Alex-ID: agm004615558 · Space group: C2/m (#12)

Basic Information

Formula
KLa2(PuTe2)3
Alex-ID
agm004615558
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.77
ų
Cell a
4.2562
Å
Cell b
12.3751
Å
Cell c
15.8369
Å
α angle
147.59
°
β angle
97.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2(PuTe2)3
K
1.00 · 8.3%
La
2.00 · 16.7%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
-1.0108
eV/atom
Corrected total energy
-84.9324
eV
Raw total energy
-84.9324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
31.5478
Total magnetisation
5.6206
μB

Additional Information

Prototype ID

AB2C3D6_269_spg12

Decomposition

LaPu2Te3 KLaTe2 PuTe

Computed at

2022-06-27 20:54:02.200689

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: agm004615558).

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 agm004615558
data_agm004615558
_cell_length_a     4.25622
_cell_length_b     12.37509
_cell_length_c     15.83687
_cell_angle_alpha  147.59230
_cell_angle_beta   97.72259
_cell_angle_gamma  90.00000
_cell_volume       432.77134
_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 0.50000 0.00000 0.00000 1.00000
  La1 La 0.69051 0.07605 0.38102 1.00000
  La2 La 0.30949 0.92395 0.61898 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.58446 0.48066 0.16892 1.00000
  Pu3 Pu 0.41554 0.51934 0.83108 1.00000
  Te1 Te 0.15082 0.78727 0.30164 1.00000
  Te2 Te 0.70318 0.55623 0.40636 1.00000
  Te3 Te 0.84918 0.21273 0.69836 1.00000
  Te4 Te 0.04920 0.85338 0.09840 1.00000
  Te5 Te 0.95080 0.14662 0.90160 1.00000
  Te6 Te 0.29682 0.44377 0.59364 1.00000
Get direct link