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La4Pr3ThP8

Alexandria ALEX

Alex-ID: agm045314702 · Space group: R-3m (#166)

Basic Information

Formula
La4Pr3ThP8
Alex-ID
agm045314702
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
428.21
ų
Cell a
8.4657
Å
Cell b
8.4657
Å
Cell c
8.4657
Å
α angle
59.92
°
β angle
59.92
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr3ThP8
La
4.00 · 25.0%
Pr
3.00 · 18.8%
Th
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5708
eV/atom
Corrected total energy
-109.8816
eV
Raw total energy
-109.8816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

La5PrP6 Pr5ThP6 La5ThP6

Computed at

2025-02-03 00:35:18

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: agm045314702).

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 agm045314702
data_agm045314702
_cell_length_a     8.46572
_cell_length_b     8.46572
_cell_length_c     8.46572
_cell_angle_alpha  59.91729
_cell_angle_beta   59.91729
_cell_angle_gamma  59.91729
_cell_volume       428.21422
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75253 0.24591 0.24591 1.00000
  P2 P 0.24591 0.75253 0.24591 1.00000
  P3 P 0.25063 0.25063 0.25063 1.00000
  P4 P 0.24591 0.24591 0.75253 1.00000
  P5 P 0.75409 0.75409 0.24747 1.00000
  P6 P 0.74937 0.74937 0.74937 1.00000
  P7 P 0.75409 0.24747 0.75409 1.00000
  P8 P 0.24747 0.75409 0.75409 1.00000
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