Pu2ThN3

Alexandria ALEX

Alex-ID: agm017158252 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Pu2ThN3

Alex-ID

agm017158252

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

382.10

Å³

Cell a

5.0354

Cell b

7.1130

Cell c

10.6683

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu2ThN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0195

eV/atom

Formation energy

-1.5260

eV/atom

Corrected total energy

-276.3996

Raw total energy

-276.3996

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0009

DOS at Fermi level

48.4084

Total magnetisation

39.4776

μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

PuTh2N3 PuN

Computed at

2025-04-15 08:41:11

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: agm017158252).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017158252
data_agm017158252
_cell_length_a     5.03542
_cell_length_b     7.11295
_cell_length_c     10.66826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.10208
_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
  Pu1 Pu 0.75000 0.87454 0.74892 1.00000
  Pu2 Pu 0.75000 0.37454 0.75108 1.00000
  Pu3 Pu 0.75000 0.87782 0.41598 1.00000
  Pu4 Pu 0.75000 0.37782 0.08402 1.00000
  Pu5 Pu 0.25000 0.62218 0.91598 1.00000
  Pu6 Pu 0.25000 0.12218 0.58402 1.00000
  Pu7 Pu 0.25000 0.62546 0.24892 1.00000
  Pu8 Pu 0.25000 0.12546 0.25108 1.00000
  Th1 Th 0.75000 0.87200 0.08311 1.00000
  Th2 Th 0.75000 0.37200 0.41689 1.00000
  Th3 Th 0.25000 0.62800 0.58311 1.00000
  Th4 Th 0.25000 0.12800 0.91689 1.00000
  N1 N 0.75000 0.63209 0.58592 1.00000
  N2 N 0.75000 0.13209 0.91408 1.00000
  N3 N 0.75000 0.61265 0.91142 1.00000
  N4 N 0.75000 0.11265 0.58858 1.00000
  N5 N 0.75000 0.62269 0.25063 1.00000
  N6 N 0.75000 0.12269 0.24937 1.00000
  N7 N 0.25000 0.87731 0.75063 1.00000
  N8 N 0.25000 0.37731 0.74937 1.00000
  N9 N 0.25000 0.88735 0.41142 1.00000
  N10 N 0.25000 0.38735 0.08858 1.00000
  N11 N 0.25000 0.86791 0.08592 1.00000
  N12 N 0.25000 0.36791 0.41408 1.00000

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