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Th3PN5

Alexandria ALEX

Alex-ID: agm072769872 · Space group: P1 (#1)

Basic Information

Formula
Th3PN5
Alex-ID
agm072769872
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.04
ų
Cell a
3.8813
Å
Cell b
6.3645
Å
Cell c
6.8056
Å
α angle
72.14
°
β angle
74.40
°
γ angle
83.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3PN5
Th
3.00 · 33.3%
P
1.00 · 11.1%
N
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3300
eV/atom
Formation energy
-1.2588
eV/atom
Corrected total energy
-78.7684
eV
Raw total energy
-78.7684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2425
eV
DOS at Fermi level
1.8504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1620_spg1

Decomposition

Th3N4 Th3PN6 Th4P3N4

Computed at

2024-09-24 16:43:13.131839

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: agm072769872).

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 agm072769872
data_agm072769872
_cell_length_a     3.88129
_cell_length_b     6.36448
_cell_length_c     6.80563
_cell_angle_alpha  72.13782
_cell_angle_beta   74.40153
_cell_angle_gamma  83.57448
_cell_volume       154.03902
_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
  Th1 Th 0.05984 0.93022 0.41877 1.00000
  Th2 Th 0.51710 0.41512 0.65020 1.00000
  Th3 Th 0.90097 0.53427 0.10568 1.00000
  P1 P 0.30713 0.96813 0.92067 1.00000
  N1 N 0.18823 0.17440 0.02756 1.00000
  N2 N 0.40413 0.31972 0.31988 1.00000
  N3 N 0.61751 0.74512 0.36474 1.00000
  N4 N 0.93321 0.60488 0.74268 1.00000
  N5 N 0.07188 0.30812 0.44987 1.00000
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