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LaPuTc

Alexandria ALEX

Alex-ID: agm005652428 · Space group: P2_1/m (#11)

Basic Information

Formula
LaPuTc
Alex-ID
agm005652428
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
159.93
ų
Cell a
4.4063
Å
Cell b
4.9578
Å
Cell c
7.3817
Å
α angle
97.37
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuTc
La
2.00 · 33.3%
Pu
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-58.8511
eV
Raw total energy
-58.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
14.6345
Total magnetisation
10.0893
μB

Additional Information

Prototype ID

ABC_2237_spg11

Decomposition

La2PuTc2 Pu

Computed at

2023-06-18 14:33:56.568244

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: agm005652428).

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 agm005652428
data_agm005652428
_cell_length_a     4.40635
_cell_length_b     4.95781
_cell_length_c     7.38172
_cell_angle_alpha  97.36740
_cell_angle_beta   90.03426
_cell_angle_gamma  89.99992
_cell_volume       159.92846
_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 0.74732 0.77838 0.14988 1.00000
  La2 La 0.24820 0.22611 0.85335 1.00000
  Pu1 Pu 0.74811 0.68626 0.65457 1.00000
  Pu2 Pu 0.24741 0.31822 0.34866 1.00000
  Tc1 Tc 0.24765 0.82355 0.43747 1.00000
  Tc2 Tc 0.74787 0.18093 0.56577 1.00000
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