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La2Th(PaN2)3

Alexandria ALEX

Alex-ID: agm040642826 · Space group: C2/m (#12)

Basic Information

Formula
La2Th(PaN2)3
Alex-ID
agm040642826
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.62
ų
Cell a
8.0567
Å
Cell b
8.0567
Å
Cell c
7.1965
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Th(PaN2)3
La
2.00 · 16.7%
Th
1.00 · 8.3%
Pa
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.7711
eV/atom
Corrected total energy
-114.7414
eV
Raw total energy
-114.7414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LaPaN2 ThPaN2

Computed at

2024-12-22 13:20:27

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: agm040642826).

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 agm040642826
data_agm040642826
_cell_length_a     8.05670
_cell_length_b     8.05670
_cell_length_c     7.19652
_cell_angle_alpha  77.02064
_cell_angle_beta   102.97936
_cell_angle_gamma  154.23086
_cell_volume       197.61876
_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
  La1 La 0.16625 0.83375 0.33274 1.00000
  La2 La 0.83375 0.16625 0.66726 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.16728 0.83272 0.83331 1.00000
  Pa3 Pa 0.83272 0.16728 0.16669 1.00000
  N1 N 0.67351 0.32649 0.05516 1.00000
  N2 N 0.34467 0.65533 0.38888 1.00000
  N3 N 0.32649 0.67351 0.94484 1.00000
  N4 N 0.00998 0.99002 0.73454 1.00000
  N5 N 0.99002 0.00998 0.26546 1.00000
  N6 N 0.65533 0.34467 0.61112 1.00000
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