Navigation

HEAS Data Platform · Materials Science Database

ThNp2FeN5

Alexandria ALEX

Alex-ID: agm005177253 · Space group: I4/mcm (#140)

Basic Information

Formula
ThNp2FeN5
Alex-ID
agm005177253
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
224.50
ų
Cell a
6.3672
Å
Cell b
6.3672
Å
Cell c
7.1369
Å
α angle
116.49
°
β angle
116.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNp2FeN5
Th
2.00 · 11.1%
Np
4.00 · 22.2%
Fe
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-1.2415
eV/atom
Corrected total energy
-185.4046
eV
Raw total energy
-185.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
18.6916
Total magnetisation
10.0526
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Np2N3 Th2Np2N7 Fe

Computed at

2023-01-16 18:10:41.866908

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: agm005177253).

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 agm005177253
data_agm005177253
_cell_length_a     6.36716
_cell_length_b     6.36716
_cell_length_c     7.13691
_cell_angle_alpha  116.49198
_cell_angle_beta   116.49198
_cell_angle_gamma  90.00000
_cell_volume       224.49831
_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
  Np1 Np 0.16783 0.33217 0.00000 1.00000
  Np2 Np 0.66783 0.16783 0.00000 1.00000
  Np3 Np 0.33217 0.83217 1.00000 1.00000
  Np4 Np 0.83217 0.66783 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 0.98639 0.48639 0.27530 1.00000
  N2 N 0.71108 0.21108 0.72470 1.00000
  N3 N 0.01361 0.51361 0.72470 1.00000
  N4 N 0.21108 0.01361 0.72470 1.00000
  N5 N 0.51361 0.71108 0.72470 1.00000
  N6 N 0.78892 0.98639 0.27530 1.00000
  N7 N 0.48639 0.28892 0.27530 1.00000
  N8 N 0.28892 0.78892 0.27530 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
Get direct link