Navigation

HEAS Data Platform · Materials Science Database

Th2NpFe16

Alexandria ALEX

Alex-ID: agm022013239 · Space group: R3m (#160)

Basic Information

Formula
Th2NpFe16
Alex-ID
agm022013239
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
268.51
ų
Cell a
6.5053
Å
Cell b
6.5053
Å
Cell c
6.5023
Å
α angle
82.39
°
β angle
97.61
°
γ angle
97.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NpFe16
Th
2.00 · 10.5%
Np
1.00 · 5.3%
Fe
16.00 · 84.2%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.0194
eV/atom
Corrected total energy
-163.5573
eV
Raw total energy
-163.5573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
20.1358
Total magnetisation
30.9721
μB

Additional Information

Prototype ID

AB2C16_0_spg160

Decomposition

NpFe Fe ThFe5

Computed at

2024-12-03 02:52:49

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: agm022013239).

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 agm022013239
data_agm022013239
_cell_length_a     6.50529
_cell_length_b     6.50529
_cell_length_c     6.50227
_cell_angle_alpha  82.39262
_cell_angle_beta   97.60738
_cell_angle_gamma  97.57156
_cell_volume       268.51160
_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 0.35659 0.64341 0.64398 1.00000
  Th2 Th 0.66070 0.33930 0.34024 1.00000
  Np1 Np 0.10190 0.89809 0.90113 1.00000
  Fe1 Fe 0.69258 0.69779 0.00346 1.00000
  Fe2 Fe 0.30200 0.00290 0.30814 1.00000
  Fe3 Fe 0.99747 0.30676 0.69905 1.00000
  Fe4 Fe 0.69324 0.00253 0.69905 1.00000
  Fe5 Fe 0.99710 0.69800 0.30814 1.00000
  Fe6 Fe 0.30221 0.30742 0.00346 1.00000
  Fe7 Fe 0.66006 0.33994 0.84263 1.00000
  Fe8 Fe 0.66020 0.84203 0.34079 1.00000
  Fe9 Fe 0.15797 0.33980 0.34079 1.00000
  Fe10 Fe 0.34274 0.65726 0.16211 1.00000
  Fe11 Fe 0.34276 0.16115 0.65807 1.00000
  Fe12 Fe 0.83885 0.65724 0.65807 1.00000
  Fe13 Fe 0.99477 0.00523 0.49221 1.00000
  Fe14 Fe 0.99448 0.49092 0.00618 1.00000
  Fe15 Fe 0.50908 0.00552 0.00618 1.00000
  Fe16 Fe 0.91024 0.08976 0.09036 1.00000
Get direct link