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La6Pr5Th

Alexandria ALEX

Alex-ID: agm006117839 · Space group: Immm (#71)

Basic Information

Formula
La6Pr5Th
Alex-ID
agm006117839
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
433.68
ų
Cell a
5.2343
Å
Cell b
10.5148
Å
Cell c
9.8274
Å
α angle
122.34
°
β angle
105.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr5Th
Pr
5.00 · 41.7%
Th
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0237
eV/atom
Corrected total energy
-60.6219
eV
Raw total energy
-60.6219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

La2Pr LaPr LaTh4

Computed at

2023-08-30 03:54:30.507709

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: agm006117839).

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 agm006117839
data_agm006117839
_cell_length_a     5.23433
_cell_length_b     10.51479
_cell_length_c     9.82739
_cell_angle_alpha  122.34210
_cell_angle_beta   105.44492
_cell_angle_gamma  90.00011
_cell_volume       433.67613
_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
  Pr1 Pr 0.66036 0.16036 0.32072 1.00000
  Pr2 Pr 0.33306 0.33306 0.66612 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66694 0.66694 0.33388 1.00000
  Pr5 Pr 0.33964 0.83964 0.67928 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  La1 La 0.83712 0.58971 0.67425 1.00000
  La2 La 0.83713 0.08454 0.67425 1.00000
  La3 La 0.49999 0.75668 1.00000 1.00000
  La4 La 0.50001 0.24332 0.00000 1.00000
  La5 La 0.16287 0.91546 0.32575 1.00000
  La6 La 0.16288 0.41029 0.32575 1.00000
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