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ThPa2FeN5

Alexandria ALEX

Alex-ID: agm005147229 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
ThPa2FeN5
Alex-ID
agm005147229
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
236.78
ų
Cell a
6.5395
Å
Cell b
6.5395
Å
Cell c
7.2137
Å
α angle
116.95
°
β angle
116.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPa2FeN5
Th
2.00 · 11.1%
Pa
4.00 · 22.2%
Fe
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-1.4986
eV/atom
Corrected total energy
-176.2649
eV
Raw total energy
-176.2649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.8554
Total magnetisation
6.0271
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Fe3N Pa7FeN12 Th2FeN3

Computed at

2023-01-16 18:07:22.382410

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: agm005147229).

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 agm005147229
data_agm005147229
_cell_length_a     6.53951
_cell_length_b     6.53951
_cell_length_c     7.21373
_cell_angle_alpha  116.95360
_cell_angle_beta   116.95360
_cell_angle_gamma  90.00000
_cell_volume       236.77891
_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 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.16798 0.33202 0.00000 1.00000
  Pa2 Pa 0.66798 0.16798 1.00000 1.00000
  Pa3 Pa 0.33202 0.83202 0.00000 1.00000
  Pa4 Pa 0.83202 0.66798 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  N1 N 0.97870 0.47870 0.27398 1.00000
  N2 N 0.70473 0.20473 0.72602 1.00000
  N3 N 0.02130 0.52130 0.72602 1.00000
  N4 N 0.20473 0.02130 0.72602 1.00000
  N5 N 0.52130 0.70473 0.72602 1.00000
  N6 N 0.79527 0.97870 0.27398 1.00000
  N7 N 0.47870 0.29527 0.27398 1.00000
  N8 N 0.29527 0.79527 0.27398 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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