Navigation

HEAS Data Platform · Materials Science Database

HfNp4

Alexandria ALEX

Alex-ID: agm012118367 · Space group: C2/m (#12)

Basic Information

Formula
HfNp4
Alex-ID
agm012118367
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.34
ų
Cell a
7.9587
Å
Cell b
7.9587
Å
Cell c
9.7361
Å
α angle
70.20
°
β angle
70.20
°
γ angle
20.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNp4
Hf
2.00 · 20.0%
Np
8.00 · 80.0%

Energy & Stability

Energy above hull
0.3761
eV/atom
Formation energy
0.3761
eV/atom
Corrected total energy
-119.6720
eV
Raw total energy
-119.6720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
27.3432
Total magnetisation
-1.5294
μB

Additional Information

Prototype ID

AB4_2201_spg12

Decomposition

Np Hf

Computed at

2024-06-04 02:02:19.029280

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: agm012118367).

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 agm012118367
data_agm012118367
_cell_length_a     7.95870
_cell_length_b     7.95870
_cell_length_c     9.73614
_cell_angle_alpha  70.20289
_cell_angle_beta   70.20289
_cell_angle_gamma  20.13541
_cell_volume       199.33646
_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 0.70211 0.70211 0.90244 1.00000
  Hf2 Hf 0.29789 0.29789 0.09756 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.30691 0.30691 0.59007 1.00000
  Np3 Np 0.69309 0.69309 0.40993 1.00000
  Np4 Np 0.08257 0.08257 0.21626 1.00000
  Np5 Np 0.91743 0.91743 0.78374 1.00000
  Np6 Np 0.38851 0.38851 0.32206 1.00000
  Np7 Np 0.61149 0.61149 0.67794 1.00000
  Np8 Np 0.00000 0.00000 0.50000 1.00000
Get direct link