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PmTh3Np4N8

Alexandria ALEX

Alex-ID: agm044222466 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PmTh3Np4N8
Alex-ID
agm044222466
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.62
ų
Cell a
7.0992
Å
Cell b
7.0992
Å
Cell c
7.0992
Å
α angle
59.76
°
β angle
59.76
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTh3Np4N8
Pm
1.00 · 6.3%
Th
3.00 · 18.8%
Np
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-1.4847
eV/atom
Corrected total energy
-166.1556
eV
Raw total energy
-166.1556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
29.0085
Total magnetisation
12.1519
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmTh5N6 PmThN2 NpN

Computed at

2025-03-01 09:18:27

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: agm044222466).

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 agm044222466
data_agm044222466
_cell_length_a     7.09921
_cell_length_b     7.09921
_cell_length_c     7.09921
_cell_angle_alpha  59.76055
_cell_angle_beta   59.76055
_cell_angle_gamma  59.76055
_cell_volume       251.62172
_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
  Pm1 Pm 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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Np4 Np 0.50000 0.00000 0.00000 1.00000
  N1 N 0.75858 0.25968 0.25968 1.00000
  N2 N 0.25968 0.75858 0.25968 1.00000
  N3 N 0.24174 0.24174 0.24174 1.00000
  N4 N 0.25968 0.25968 0.75858 1.00000
  N5 N 0.74032 0.74032 0.24142 1.00000
  N6 N 0.75826 0.75826 0.75826 1.00000
  N7 N 0.74032 0.24142 0.74032 1.00000
  N8 N 0.24142 0.74032 0.74032 1.00000
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