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La2(Pr2Th)3

Alexandria ALEX

Alex-ID: agm005606701 · Space group: C2/m (#12)

Basic Information

Formula
La2(Pr2Th)3
Alex-ID
agm005606701
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.03
ų
Cell a
6.1306
Å
Cell b
6.4594
Å
Cell c
12.3425
Å
α angle
80.11
°
β angle
68.77
°
γ angle
61.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(Pr2Th)3
La
2.00 · 18.2%
Pr
6.00 · 54.5%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
0.1670
eV/atom
Corrected total energy
-58.9891
eV
Raw total energy
-58.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
18.3690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_298_spg162

Decomposition

La3Pr5 Pr LaTh4

Computed at

2023-06-12 14:36:53.571097

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: agm005606701).

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 agm005606701
data_agm005606701
_cell_length_a     6.13062
_cell_length_b     6.45945
_cell_length_c     12.34250
_cell_angle_alpha  80.10555
_cell_angle_beta   68.77075
_cell_angle_gamma  61.67015
_cell_volume       401.03282
_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 0.14224 0.71552 0.50000 1.00000
  La2 La 0.85776 0.28448 0.50000 1.00000
  Pr1 Pr 0.50192 0.68117 0.73831 1.00000
  Pr2 Pr 0.82585 0.00000 0.76831 1.00000
  Pr3 Pr 0.18310 0.31883 0.73831 1.00000
  Pr4 Pr 0.17415 1.00000 0.23169 1.00000
  Pr5 Pr 0.49808 0.31883 0.26169 1.00000
  Pr6 Pr 0.81690 0.68117 0.26169 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.32667 0.34667 0.00000 1.00000
  Th3 Th 0.67333 0.65333 1.00000 1.00000
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