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La2Th2U2Pd

Alexandria ALEX

Alex-ID: agm011668038 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Th2U2Pd
Alex-ID
agm011668038
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.95
ų
Cell a
5.9224
Å
Cell b
5.9224
Å
Cell c
9.3187
Å
α angle
77.04
°
β angle
77.04
°
γ angle
39.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Th2U2Pd
La
2.00 · 28.6%
Th
2.00 · 28.6%
U
2.00 · 28.6%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2864
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-52.1909
eV
Raw total energy
-52.1909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
14.0027
Total magnetisation
1.7675
μB

Additional Information

Prototype ID

AB2C2D2_17_spg12

Decomposition

La7Pd3 LaPd LaTh4 U

Computed at

2024-07-13 02:56:09.492242

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: agm011668038).

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 agm011668038
data_agm011668038
_cell_length_a     5.92243
_cell_length_b     5.92243
_cell_length_c     9.31868
_cell_angle_alpha  77.03713
_cell_angle_beta   77.03713
_cell_angle_gamma  39.98341
_cell_volume       203.95388
_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 0.31036 0.31036 0.13848 1.00000
  La2 La 0.68964 0.68964 0.86152 1.00000
  Th1 Th 0.99699 0.99699 0.68829 1.00000
  Th2 Th 0.00301 0.00301 0.31171 1.00000
  U1 U 0.31026 0.31026 0.53048 1.00000
  U2 U 0.68974 0.68974 0.46952 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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