Navigation

HEAS Data Platform · Materials Science Database

HfNp3(UP3)2

Alexandria ALEX

Alex-ID: agm034952294 · Space group: C2/m (#12)

Basic Information

Formula
HfNp3(UP3)2
Alex-ID
agm034952294
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.17
ų
Cell a
8.6847
Å
Cell b
8.6847
Å
Cell c
7.8120
Å
α angle
78.05
°
β angle
101.95
°
γ angle
154.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNp3(UP3)2
Hf
1.00 · 8.3%
Np
3.00 · 25.0%
U
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.9898
eV/atom
Corrected total energy
-115.6884
eV
Raw total energy
-115.6884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
26.1384
Total magnetisation
15.3284
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NpUP2 Hf2Np3UP6

Computed at

2024-12-29 21:15:22

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: agm034952294).

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 agm034952294
data_agm034952294
_cell_length_a     8.68470
_cell_length_b     8.68470
_cell_length_c     7.81205
_cell_angle_alpha  78.04754
_cell_angle_beta   101.95246
_cell_angle_gamma  154.02477
_cell_volume       252.17032
_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 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.83124 0.16876 0.16422 1.00000
  Np3 Np 0.16876 0.83124 0.83578 1.00000
  U1 U 0.83701 0.16299 0.67053 1.00000
  U2 U 0.16299 0.83701 0.32947 1.00000
  P1 P 0.33895 0.66105 0.91940 1.00000
  P2 P 0.66868 0.33132 0.58360 1.00000
  P3 P 0.66105 0.33895 0.08060 1.00000
  P4 P 0.99741 0.00259 0.23759 1.00000
  P5 P 0.00259 0.99741 0.76241 1.00000
  P6 P 0.33132 0.66868 0.41640 1.00000
Get direct link