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Th2Pa(FeN3)2

Alexandria ALEX

Alex-ID: agm004574635 · Space group: R-3m (#166)

Basic Information

Formula
Th2Pa(FeN3)2
Alex-ID
agm004574635
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.67
ų
Cell a
5.5914
Å
Cell b
5.5914
Å
Cell c
6.6585
Å
α angle
65.17
°
β angle
65.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Pa(FeN3)2
Th
2.00 · 18.2%
Pa
1.00 · 9.1%
Fe
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3556
eV/atom
Formation energy
-0.9928
eV/atom
Corrected total energy
-99.9044
eV
Raw total energy
-99.9044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2059
Total magnetisation
4.4194
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Pa7FeN12 Th3(FeN3)2 Th2FeN3 FeN

Computed at

2022-06-24 06:21:36.562382

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: agm004574635).

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 agm004574635
data_agm004574635
_cell_length_a     5.59136
_cell_length_b     5.59136
_cell_length_c     6.65854
_cell_angle_alpha  65.17400
_cell_angle_beta   65.17400
_cell_angle_gamma  60.00000
_cell_volume       157.67469
_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 0.79028 0.79028 0.62917 1.00000
  Th2 Th 0.20972 0.20972 0.37083 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.40279 0.40279 0.79164 1.00000
  Fe2 Fe 0.59721 0.59721 0.20836 1.00000
  N1 N 0.74454 0.74454 0.29084 1.00000
  N2 N 0.22007 0.74454 0.29084 1.00000
  N3 N 0.74454 0.22007 0.29084 1.00000
  N4 N 0.25546 0.77993 0.70916 1.00000
  N5 N 0.77993 0.25546 0.70916 1.00000
  N6 N 0.25546 0.25546 0.70916 1.00000
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