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La6PrTh

Alexandria ALEX

Alex-ID: agm005778794 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6PrTh
Alex-ID
agm005778794
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.85
ų
Cell a
6.9275
Å
Cell b
6.7063
Å
Cell c
6.9927
Å
α angle
91.55
°
β angle
60.32
°
γ angle
93.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PrTh
La
6.00 · 75.0%
Pr
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
0.1405
eV/atom
Corrected total energy
-40.6466
eV
Raw total energy
-40.6466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

La9Pr La5Pr LaTh4

Computed at

2023-07-24 23:12:41.392474

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: agm005778794).

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 agm005778794
data_agm005778794
_cell_length_a     6.92746
_cell_length_b     6.70629
_cell_length_c     6.99272
_cell_angle_alpha  91.55088
_cell_angle_beta   60.32043
_cell_angle_gamma  93.04279
_cell_volume       281.84715
_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 0.09634 0.75139 0.45398 1.00000
  La2 La 0.55060 0.75210 0.54629 1.00000
  La3 La 0.44940 0.24790 0.45371 1.00000
  La4 La 0.90366 0.24861 0.54602 1.00000
  La5 La 0.54080 0.72412 0.00041 1.00000
  La6 La 0.45920 0.27588 0.99959 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
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