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Hf5(NpV)2

Alexandria ALEX

Alex-ID: agm010021760 · Space group: C2/m (#12)

Basic Information

Formula
Hf5(NpV)2
Alex-ID
agm010021760
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.36
ų
Cell a
5.6329
Å
Cell b
5.6329
Å
Cell c
10.6616
Å
α angle
70.51
°
β angle
70.51
°
γ angle
34.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(NpV)2
Hf
5.00 · 55.6%
Np
2.00 · 22.2%
V
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
0.1396
eV/atom
Corrected total energy
-92.6298
eV
Raw total energy
-92.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
13.0734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_301_spg12

Decomposition

Hf Np V

Computed at

2024-04-06 15:03:01

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: agm010021760).

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 agm010021760
data_agm010021760
_cell_length_a     5.63286
_cell_length_b     5.63286
_cell_length_c     10.66160
_cell_angle_alpha  70.51392
_cell_angle_beta   70.51392
_cell_angle_gamma  34.68282
_cell_volume       180.35747
_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 0.32461 0.32461 0.24727 1.00000
  Hf2 Hf 0.67539 0.67539 0.75273 1.00000
  Hf3 Hf 0.01006 0.01006 0.35118 1.00000
  Hf4 Hf 0.98994 0.98994 0.64882 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.30842 0.30842 0.92034 1.00000
  Np2 Np 0.69158 0.69158 0.07966 1.00000
  V1 V 0.31914 0.31914 0.53029 1.00000
  V2 V 0.68086 0.68086 0.46971 1.00000
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