Navigation

HEAS Data Platform · Materials Science Database

LaPuTe2

Alexandria ALEX

Alex-ID: agm034370804 · Space group: C2/m (#12)

Basic Information

Formula
LaPuTe2
Alex-ID
agm034370804
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.15
ų
Cell a
10.1231
Å
Cell b
10.1231
Å
Cell c
9.0281
Å
α angle
76.56
°
β angle
76.56
°
γ angle
25.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuTe2
La
3.00 · 25.0%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.3413
eV/atom
Corrected total energy
-92.7232
eV
Raw total energy
-92.7232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
36.5750
Total magnetisation
5.8843
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

LaPuTe2

Computed at

2024-11-03 07:31:24.502355

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: agm034370804).

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 agm034370804
data_agm034370804
_cell_length_a     10.12305
_cell_length_b     10.12305
_cell_length_c     9.02806
_cell_angle_alpha  76.55566
_cell_angle_beta   76.55566
_cell_angle_gamma  25.66602
_cell_volume       389.15083
_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
  La1 La 0.16339 0.16339 0.67057 1.00000
  La2 La 0.83661 0.83661 0.32943 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83068 0.83068 0.83407 1.00000
  Pu3 Pu 0.16932 0.16932 0.16593 1.00000
  Te1 Te 0.66823 0.66823 0.40985 1.00000
  Te2 Te 0.33389 0.33389 0.07478 1.00000
  Te3 Te 0.33177 0.33177 0.59015 1.00000
  Te4 Te 0.00463 0.00463 0.24019 1.00000
  Te5 Te 0.99537 0.99537 0.75981 1.00000
  Te6 Te 0.66611 0.66611 0.92522 1.00000
Get direct link