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La8Pr5Th

Alexandria ALEX

Alex-ID: agm006111268 · Space group: P1 (#1)

Basic Information

Formula
La8Pr5Th
Alex-ID
agm006111268
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
506.90
ų
Cell a
9.8254
Å
Cell b
8.2963
Å
Cell c
9.8494
Å
α angle
115.03
°
β angle
120.07
°
γ angle
104.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pr5Th
La
8.00 · 57.1%
Pr
5.00 · 35.7%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-70.4609
eV
Raw total energy
-70.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_167_spg1

Decomposition

La2Pr LaPr LaTh4

Computed at

2023-08-11 08:47:28.847312

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: agm006111268).

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 agm006111268
data_agm006111268
_cell_length_a     9.82543
_cell_length_b     8.29628
_cell_length_c     9.84935
_cell_angle_alpha  115.02946
_cell_angle_beta   120.07015
_cell_angle_gamma  104.65800
_cell_volume       506.89774
_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 0.09068 0.57378 0.04974 1.00000
  La2 La 0.02274 0.08608 0.69996 1.00000
  La3 La 0.73152 0.07049 0.26662 1.00000
  La4 La 0.65145 0.57086 0.91094 1.00000
  La5 La 0.50927 0.56954 0.18668 1.00000
  La6 La 0.44292 0.05714 0.83534 1.00000
  La7 La 0.37443 0.56933 0.48770 1.00000
  La8 La 0.95330 0.57225 0.34750 1.00000
  Pr1 Pr 0.87749 0.07103 0.98222 1.00000
  Pr2 Pr 0.16240 0.08200 0.41983 1.00000
  Pr3 Pr 0.81165 0.57150 0.62579 1.00000
  Pr4 Pr 0.58803 0.07278 0.55382 1.00000
  Pr5 Pr 0.30188 0.06126 0.11604 1.00000
  Th1 Th 0.23222 0.57196 0.76781 1.00000
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