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PrNd4Th3P8

Alexandria ALEX

Alex-ID: agm087911060 · Space group: R-3m (#166)

Basic Information

Formula
PrNd4Th3P8
Alex-ID
agm087911060
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
408.13
ų
Cell a
8.3236
Å
Cell b
8.3236
Å
Cell c
8.3236
Å
α angle
60.04
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd4Th3P8
Pr
1.00 · 6.3%
Nd
4.00 · 25.0%
Th
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.5656
eV/atom
Corrected total energy
-114.4684
eV
Raw total energy
-114.4684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Pr3Nd(ThP3)2 Pr2Nd(ThP2)3 Nd2ThP3

Computed at

2025-03-23 06:52:39

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: agm087911060).

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 agm087911060
data_agm087911060
_cell_length_a     8.32359
_cell_length_b     8.32359
_cell_length_c     8.32359
_cell_angle_alpha  60.03841
_cell_angle_beta   60.03841
_cell_angle_gamma  60.03841
_cell_volume       408.12631
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.24927 0.74693 0.24927 1.00000
  P2 P 0.75073 0.25307 0.75073 1.00000
  P3 P 0.74693 0.24927 0.24927 1.00000
  P4 P 0.25307 0.75073 0.75073 1.00000
  P5 P 0.24927 0.24927 0.74693 1.00000
  P6 P 0.75073 0.75073 0.25307 1.00000
  P7 P 0.25146 0.25146 0.25146 1.00000
  P8 P 0.74854 0.74854 0.74854 1.00000
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