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Th6NpFe8

Alexandria ALEX

Alex-ID: agm072977705 · Space group: P1 (#1)

Basic Information

Formula
Th6NpFe8
Alex-ID
agm072977705
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
300.31
ų
Cell a
5.7567
Å
Cell b
6.7065
Å
Cell c
8.3363
Å
α angle
76.19
°
β angle
79.60
°
γ angle
75.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6NpFe8
Th
6.00 · 40.0%
Np
1.00 · 6.7%
Fe
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.0051
eV/atom
Corrected total energy
-125.2536
eV
Raw total energy
-125.2536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.2816
Total magnetisation
5.2190
μB

Additional Information

Prototype ID

AB6C8_784_spg1

Decomposition

Th2Fe7 ThNpFe2 Th7Fe3

Computed at

2024-10-06 01:41:58.338685

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: agm072977705).

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 agm072977705
data_agm072977705
_cell_length_a     5.75670
_cell_length_b     6.70647
_cell_length_c     8.33628
_cell_angle_alpha  76.19071
_cell_angle_beta   79.60388
_cell_angle_gamma  75.69393
_cell_volume       300.31167
_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 0.71219 0.75684 0.61249 1.00000
  Th2 Th 0.10511 0.92830 0.87800 1.00000
  Th3 Th 0.86681 0.23903 0.47078 1.00000
  Th4 Th 0.66100 0.59437 0.03555 1.00000
  Th5 Th 0.26013 0.43036 0.81018 1.00000
  Th6 Th 0.47297 0.07442 0.19295 1.00000
  Np1 Np 0.29097 0.50996 0.39478 1.00000
  Fe1 Fe 0.00107 0.87787 0.26322 1.00000
  Fe2 Fe 0.70808 0.66088 0.32912 1.00000
  Fe3 Fe 0.96908 0.21501 0.10916 1.00000
  Fe4 Fe 0.14549 0.52556 0.16922 1.00000
  Fe5 Fe 0.77907 0.29039 0.84930 1.00000
  Fe6 Fe 0.36749 0.19238 0.53870 1.00000
  Fe7 Fe 0.24747 0.79391 0.50338 1.00000
  Fe8 Fe 0.57612 0.04724 0.81144 1.00000
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