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LaCe2PuTe4

Alexandria ALEX

Alex-ID: agm033147147 · Space group: I4/mmm (#139)

Basic Information

Formula
LaCe2PuTe4
Alex-ID
agm033147147
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.34
ų
Cell a
7.8027
Å
Cell b
7.8027
Å
Cell c
7.8027
Å
α angle
131.84
°
β angle
131.84
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2PuTe4
La
1.00 · 12.5%
Ce
2.00 · 25.0%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.3477
eV/atom
Corrected total energy
-54.4757
eV
Raw total energy
-54.4757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
25.3321
Total magnetisation
-3.6913
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

La3PuTe4 Ce5PuTe6 CePuTe2

Computed at

2024-11-01 10:11:09.913113

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: agm033147147).

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 agm033147147
data_agm033147147
_cell_length_a     7.80271
_cell_length_b     7.80271
_cell_length_c     7.80271
_cell_angle_alpha  131.84296
_cell_angle_beta   131.84296
_cell_angle_gamma  70.47717
_cell_volume       258.33535
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.75384 0.75384 0.00000 1.00000
  Te4 Te 0.24616 0.24616 0.00000 1.00000
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