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La2PuTaO7

Alexandria ALEX

Alex-ID: agm021907960 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
La2PuTaO7
Alex-ID
agm021907960
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
332.72
ų
Cell a
7.7843
Å
Cell b
7.7843
Å
Cell c
7.7843
Å
α angle
121.05
°
β angle
119.23
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PuTaO7
La
4.00 · 18.2%
Pu
2.00 · 9.1%
Ta
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-3.6898
eV/atom
Corrected total energy
-222.6702
eV
Raw total energy
-212.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.8581
Total magnetisation
10.0007
μB

Additional Information

Prototype ID

ABC2D7_341_spg74

Decomposition

LaTaO4 La3TaO7 Pu2O3

Computed at

2025-03-02 00:21:16

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: agm021907960).

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 agm021907960
data_agm021907960
_cell_length_a     7.78434
_cell_length_b     7.78434
_cell_length_c     7.78434
_cell_angle_alpha  121.04734
_cell_angle_beta   119.23481
_cell_angle_gamma  89.76303
_cell_volume       332.72272
_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 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  O1 O 0.28118 0.03118 0.25000 1.00000
  O2 O 0.88877 0.63877 0.25000 1.00000
  O3 O 0.36099 0.68176 0.29102 1.00000
  O4 O 0.89073 0.06997 0.20898 1.00000
  O5 O 0.36099 0.06997 0.67923 1.00000
  O6 O 0.89073 0.68176 0.82077 1.00000
  O7 O 0.71882 0.96882 0.75000 1.00000
  O8 O 0.11123 0.36123 0.75000 1.00000
  O9 O 0.63901 0.31824 0.70898 1.00000
  O10 O 0.10927 0.93003 0.79102 1.00000
  O11 O 0.63901 0.93003 0.32077 1.00000
  O12 O 0.10927 0.31824 0.17923 1.00000
  O13 O 0.37970 0.62970 0.75000 1.00000
  O14 O 0.62030 0.37030 0.25000 1.00000
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