Navigation

HEAS Data Platform · Materials Science Database

Ac2PuThN5

Alexandria ALEX

Alex-ID: agm005164308 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ac2PuThN5
Alex-ID
agm005164308
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
312.96
ų
Cell a
7.0543
Å
Cell b
7.0543
Å
Cell c
8.0270
Å
α angle
116.07
°
β angle
116.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PuThN5
Ac
4.00 · 22.2%
Pu
2.00 · 11.1%
Th
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5046
eV/atom
Formation energy
-0.9555
eV/atom
Corrected total energy
-156.6661
eV
Raw total energy
-156.6661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
13.0463
Total magnetisation
5.9996
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Ac2PuN4 Th3N4 AcN PuN

Computed at

2023-01-16 15:17:27.553917

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: agm005164308).

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 agm005164308
data_agm005164308
_cell_length_a     7.05435
_cell_length_b     7.05435
_cell_length_c     8.02701
_cell_angle_alpha  116.06643
_cell_angle_beta   116.06643
_cell_angle_gamma  90.00000
_cell_volume       312.96272
_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
  Ac1 Ac 0.17524 0.32476 0.00000 1.00000
  Ac2 Ac 0.67524 0.17524 0.00000 1.00000
  Ac3 Ac 0.32476 0.82476 1.00000 1.00000
  Ac4 Ac 0.82476 0.67524 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Pu2 Pu 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
  N1 N 0.98260 0.48260 0.31499 1.00000
  N2 N 0.66761 0.16761 0.68501 1.00000
  N3 N 0.01740 0.51740 0.68501 1.00000
  N4 N 0.16761 0.01740 0.68501 1.00000
  N5 N 0.51740 0.66761 0.68501 1.00000
  N6 N 0.83239 0.98260 0.31499 1.00000
  N7 N 0.48260 0.33239 0.31499 1.00000
  N8 N 0.33239 0.83239 0.31499 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
Get direct link