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Hf2Th2Np3

Alexandria ALEX

Alex-ID: agm008808089 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Th2Np3
Alex-ID
agm008808089
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.40
ų
Cell a
6.1433
Å
Cell b
6.1433
Å
Cell c
8.6274
Å
α angle
63.54
°
β angle
63.54
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Th2Np3
Hf
2.00 · 28.6%
Th
2.00 · 28.6%
Np
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2879
eV/atom
Formation energy
0.2879
eV/atom
Corrected total energy
-71.5584
eV
Raw total energy
-71.5584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.1183
Total magnetisation
6.4705
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

Hf Th Np

Computed at

2024-03-15 02:48:43.439352

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: agm008808089).

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 agm008808089
data_agm008808089
_cell_length_a     6.14329
_cell_length_b     6.14329
_cell_length_c     8.62737
_cell_angle_alpha  63.54379
_cell_angle_beta   63.54379
_cell_angle_gamma  36.85012
_cell_volume       172.39993
_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
  Hf1 Hf 0.86881 0.86881 0.95099 1.00000
  Hf2 Hf 0.13119 0.13119 0.04901 1.00000
  Th1 Th 0.64025 0.64025 0.71291 1.00000
  Th2 Th 0.35975 0.35975 0.28709 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.63259 0.63259 0.32189 1.00000
  Np3 Np 0.36741 0.36741 0.67811 1.00000
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