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Th2PaN3

Alexandria ALEX

Alex-ID: agm030698719 · Space group: C2/m (#12)

Basic Information

Formula
Th2PaN3
Alex-ID
agm030698719
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.67
ų
Cell a
8.0779
Å
Cell b
8.0779
Å
Cell c
7.1921
Å
α angle
77.33
°
β angle
102.67
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2PaN3
Th
4.00 · 33.3%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.7797
eV/atom
Corrected total energy
-117.7582
eV
Raw total energy
-117.7582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
5.1597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

Th2PaN3

Computed at

2024-12-11 03:38:50

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: agm030698719).

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 agm030698719
data_agm030698719
_cell_length_a     8.07793
_cell_length_b     8.07793
_cell_length_c     7.19210
_cell_angle_alpha  77.33161
_cell_angle_beta   102.66839
_cell_angle_gamma  154.24820
_cell_volume       198.67423
_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 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.83381 0.16619 0.66735 1.00000
  Th4 Th 0.16619 0.83381 0.33265 1.00000
  Pa1 Pa 0.83213 0.16787 0.16604 1.00000
  Pa2 Pa 0.16787 0.83213 0.83396 1.00000
  N1 N 0.33309 0.66691 0.39693 1.00000
  N2 N 0.67011 0.32989 0.06735 1.00000
  N3 N 0.66691 0.33309 0.60307 1.00000
  N4 N 0.01009 0.98991 0.75416 1.00000
  N5 N 0.98991 0.01009 0.24584 1.00000
  N6 N 0.32989 0.67011 0.93265 1.00000
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