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Pr7ThN8

Alexandria ALEX

Alex-ID: agm055067775 · Space group: Fm-3m (#225)

Basic Information

Formula
Pr7ThN8
Alex-ID
agm055067775
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
283.43
ų
Cell a
7.3732
Å
Cell b
7.3732
Å
Cell c
7.3732
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7ThN8
Pr
7.00 · 43.8%
Th
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.5474
eV/atom
Corrected total energy
-129.2885
eV
Raw total energy
-129.2885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Pr5ThN6 PrN

Computed at

2025-03-05 07:42:20

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: agm055067775).

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 agm055067775
data_agm055067775
_cell_length_a     7.37315
_cell_length_b     7.37315
_cell_length_c     7.37315
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       283.42913
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Pr5 Pr 0.50000 0.50000 0.00000 1.00000
  Pr6 Pr 0.50000 0.00000 0.50000 1.00000
  Pr7 Pr 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74338 0.25662 0.74338 1.00000
  N2 N 0.74338 0.74338 0.25662 1.00000
  N3 N 0.25000 0.25000 0.25000 1.00000
  N4 N 0.74338 0.25662 0.25662 1.00000
  N5 N 0.25662 0.74338 0.74338 1.00000
  N6 N 0.75000 0.75000 0.75000 1.00000
  N7 N 0.25662 0.25662 0.74338 1.00000
  N8 N 0.25662 0.74338 0.25662 1.00000
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